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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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/vhl_zz3-7ca258eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_zz3-7ca258eb/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAGGUUUCGGAGAAAUGUACCCCUCGUGUUUGGCGUUCGAUUGAUCGCUGGCAAGAUAGUAAGUGCAAUCU 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 88 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: 445 n_atoms_counter: 445 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((....(((((.(((((((...))))......)))(((.....)))....)))))..)))))..((((.((....)).))))_ nucl1: 24, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 21, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 19, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 18, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 43, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 42, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 41, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 16, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 15, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 14, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 13, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 7, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 76, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 75, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 73, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 72, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 71, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 88.000000 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: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -357.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571783 (E_RNA) where: Base-Base interactions energy: -14.805 where: short stacking energy: -14.805 Base-Backbone interact. energy: -0.000 local terms energy: -342.766230 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -39.123 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -488.301401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301401 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -212.100 Base-Backbone interact. energy: 0.188 local terms energy: -272.289558 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -52.958 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -432.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.431255 (E_RNA) where: Base-Base interactions energy: -178.929 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.824 local terms energy: -252.678532 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -43.373 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -414.641336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.641336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.641336 (E_RNA) where: Base-Base interactions energy: -171.705 where: short stacking energy: -168.995 Base-Backbone interact. energy: 0.721 local terms energy: -243.656821 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -46.918 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -372.152191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.152191 (E_RNA) where: Base-Base interactions energy: -136.609 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.066 local terms energy: -235.477649 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -37.999 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -394.862849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.862849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.462849 (E_RNA) where: Base-Base interactions energy: -183.547 where: short stacking energy: -112.399 Base-Backbone interact. energy: 0.703 local terms energy: -197.618428 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: -14.400 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -357.424505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.424505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424505 (E_RNA) where: Base-Base interactions energy: -17.009 where: short stacking energy: -17.009 Base-Backbone interact. energy: -0.000 local terms energy: -340.415638 where: bonds (distance) C4'-P energy: -84.294 bonds (distance) P-C4' energy: -79.363 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -39.087 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -363.020315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.020315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.020315 (E_RNA) where: Base-Base interactions energy: -25.077 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.000 local terms energy: -337.942999 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -73.164 tors. eta vs tors. theta energy: -39.499 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -363.039411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.039411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039411 (E_RNA) where: Base-Base interactions energy: -25.080 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.000 local terms energy: -337.959659 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -39.478 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -363.786768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.786768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786768 (E_RNA) where: Base-Base interactions energy: -26.002 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.000 local terms energy: -337.784279 where: bonds (distance) C4'-P energy: -83.847 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -39.303 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -363.734576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.734576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.734576 (E_RNA) where: Base-Base interactions energy: -27.077 where: short stacking energy: -27.077 Base-Backbone interact. energy: -0.000 local terms energy: -336.657427 where: bonds (distance) C4'-P energy: -83.114 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -39.303 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -501.303544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.303544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.903544 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -181.413 Base-Backbone interact. energy: 1.867 local terms energy: -254.461881 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -14.400 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -512.375361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.175361 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.871 local terms energy: -233.129428 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: -25.200 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -476.789369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.589369 (E_RNA) where: Base-Base interactions energy: -219.824 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.635 local terms energy: -240.130354 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. 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: -448.522512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.522512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.922512 (E_RNA) where: Base-Base interactions energy: -195.382 where: short stacking energy: -125.067 Base-Backbone interact. energy: 0.318 local terms energy: -231.858209 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -371.286244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.486244 (E_RNA) where: Base-Base interactions energy: -163.810 where: short stacking energy: -121.889 Base-Backbone interact. energy: -1.112 local terms energy: -195.564387 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: -10.800 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -357.437886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.637886 (E_RNA) where: Base-Base interactions energy: -173.161 where: short stacking energy: -121.184 Base-Backbone interact. energy: -0.761 local terms energy: -154.716362 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -337.173912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373912 (E_RNA) where: Base-Base interactions energy: -129.290 where: short stacking energy: -100.025 Base-Backbone interact. energy: -1.016 local terms energy: -178.067033 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -319.027507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.027507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.627507 (E_RNA) where: Base-Base interactions energy: -121.617 where: short stacking energy: -85.711 Base-Backbone interact. energy: 2.552 local terms energy: -194.562432 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: -5.400 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -283.579890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.579890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.379890 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -61.626 Base-Backbone interact. energy: 2.032 local terms energy: -139.391882 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -572.216131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216131 (E_RNA) where: Base-Base interactions energy: -303.225 where: short stacking energy: -118.486 Base-Backbone interact. energy: 0.931 local terms energy: -161.922189 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -571.950344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.950344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750344 (E_RNA) where: Base-Base interactions energy: -291.452 where: short stacking energy: -206.411 Base-Backbone interact. energy: -0.711 local terms energy: -254.588011 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: -25.200 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -583.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050928 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -178.959 Base-Backbone interact. energy: -0.450 local terms energy: -238.822596 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: -36.000 (S_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: -531.992301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992301 (E_RNA) where: Base-Base interactions energy: -291.375 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.885 local terms energy: -212.732621 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -540.581592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.581592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.781592 (E_RNA) where: Base-Base interactions energy: -281.694 where: short stacking energy: -146.437 Base-Backbone interact. energy: -1.395 local terms energy: -210.692596 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -551.976052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.176052 (E_RNA) where: Base-Base interactions energy: -277.312 where: short stacking energy: -146.435 Base-Backbone interact. energy: 1.676 local terms energy: -211.540207 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: -64.800 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -416.606278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.606278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.206278 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -157.221 Base-Backbone interact. energy: 2.719 local terms energy: -197.420339 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -410.279963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.279963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.479963 (E_RNA) where: Base-Base interactions energy: -175.318 where: short stacking energy: -90.176 Base-Backbone interact. energy: -1.440 local terms energy: -186.722410 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -384.131698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.531698 (E_RNA) where: Base-Base interactions energy: -183.989 where: short stacking energy: -118.333 Base-Backbone interact. energy: 0.795 local terms energy: -179.337755 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -635.668761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.668761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468761 (E_RNA) where: Base-Base interactions energy: -331.186 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.859 local terms energy: -179.423738 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -292.675541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.675541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.475541 (E_RNA) where: Base-Base interactions energy: -119.343 where: short stacking energy: -70.869 Base-Backbone interact. energy: -1.719 local terms energy: -146.413959 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: 7.852 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -587.155863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755863 (E_RNA) where: Base-Base interactions energy: -296.683 where: short stacking energy: -193.895 Base-Backbone interact. energy: -2.757 local terms energy: -246.315526 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: -41.400 (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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -627.856018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.856018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656018 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -186.952 Base-Backbone interact. energy: -0.655 local terms energy: -239.989904 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: -34.200 (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: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -582.668107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468107 (E_RNA) where: Base-Base interactions energy: -286.575 where: short stacking energy: -150.867 Base-Backbone interact. energy: -1.569 local terms energy: -251.324708 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: -43.200 (S_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: 5 Temperature: 1.050000 Total energy: -557.654007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454007 (E_RNA) where: Base-Base interactions energy: -292.990 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.638 local terms energy: -220.825936 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -574.268993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868993 (E_RNA) where: Base-Base interactions energy: -285.100 where: short stacking energy: -144.090 Base-Backbone interact. energy: 0.218 local terms energy: -211.987622 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: -77.400 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -508.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.689109 (E_RNA) where: Base-Base interactions energy: -241.355 where: short stacking energy: -121.939 Base-Backbone interact. energy: -2.020 local terms energy: -193.314293 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: -72.000 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -456.305322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.305322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105322 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.168 local terms energy: -205.594628 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -822.898030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.898030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.698030 (E_RNA) where: Base-Base interactions energy: -450.943 where: short stacking energy: -176.573 Base-Backbone interact. energy: -1.075 local terms energy: -201.680585 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -438.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.748544 (E_RNA) where: Base-Base interactions energy: -223.773 where: short stacking energy: -101.218 Base-Backbone interact. energy: -1.682 local terms energy: -159.293155 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -433.815066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.815066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.615066 (E_RNA) where: Base-Base interactions energy: -191.993 where: short stacking energy: -101.401 Base-Backbone interact. energy: -2.333 local terms energy: -178.288830 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -775.366052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.366052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.966052 (E_RNA) where: Base-Base interactions energy: -452.933 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.497 local terms energy: -270.536746 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: -50.400 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -591.019998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619998 (E_RNA) where: Base-Base interactions energy: -289.465 where: short stacking energy: -173.618 Base-Backbone interact. energy: -1.002 local terms energy: -250.153405 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -50.400 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -640.409503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.409503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409503 (E_RNA) where: Base-Base interactions energy: -329.335 where: short stacking energy: -163.832 Base-Backbone interact. energy: 0.332 local terms energy: -257.406772 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -54.000 (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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -564.189370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.389370 (E_RNA) where: Base-Base interactions energy: -327.094 where: short stacking energy: -149.197 Base-Backbone interact. energy: -1.420 local terms energy: -206.875414 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -583.106382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.106382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706382 (E_RNA) where: Base-Base interactions energy: -301.734 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.291 local terms energy: -203.680969 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: -77.400 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -558.148721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.548721 (E_RNA) where: Base-Base interactions energy: -280.472 where: short stacking energy: -137.569 Base-Backbone interact. energy: -2.172 local terms energy: -217.904410 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -848.439815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.439815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.639815 (E_RNA) where: Base-Base interactions energy: -472.449 where: short stacking energy: -180.716 Base-Backbone interact. energy: 0.872 local terms energy: -204.062986 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -483.109206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.109206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.109206 (E_RNA) where: Base-Base interactions energy: -219.266 where: short stacking energy: -110.231 Base-Backbone interact. energy: -1.517 local terms energy: -208.325609 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -519.340768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.140768 (E_RNA) where: Base-Base interactions energy: -278.032 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.461 local terms energy: -152.647371 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -518.138044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.738044 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -110.402 Base-Backbone interact. energy: 0.188 local terms energy: -170.102889 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: -86.400 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -790.606999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.606999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.406999 (E_RNA) where: Base-Base interactions energy: -476.070 where: short stacking energy: -218.413 Base-Backbone interact. energy: -2.221 local terms energy: -260.115343 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: -52.200 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -758.300157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.300157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.500157 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -205.836 Base-Backbone interact. energy: -1.643 local terms energy: -253.445530 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: -64.800 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -602.997493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397493 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -159.283 Base-Backbone interact. energy: -1.876 local terms energy: -238.111502 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: -57.600 (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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -658.792024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.792024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192024 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.622 local terms energy: -207.220647 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -512.480382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.480382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280382 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.903 local terms energy: -215.028551 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -877.454608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.454608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.854608 (E_RNA) where: Base-Base interactions energy: -487.033 where: short stacking energy: -188.149 Base-Backbone interact. energy: -0.253 local terms energy: -215.567774 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: -174.600 (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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -570.410099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010099 (E_RNA) where: Base-Base interactions energy: -283.713 where: short stacking energy: -123.162 Base-Backbone interact. energy: -2.280 local terms energy: -189.017010 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -532.310745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310745 (E_RNA) where: Base-Base interactions energy: -265.719 where: short stacking energy: -131.576 Base-Backbone interact. energy: 3.272 local terms energy: -188.863321 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -480.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096237 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -109.330 Base-Backbone interact. energy: -3.787 local terms energy: -148.776502 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: -75.600 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -541.002747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.202747 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -129.393 Base-Backbone interact. energy: -1.252 local terms energy: -186.267956 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -824.097508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.097508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.897508 (E_RNA) where: Base-Base interactions energy: -497.169 where: short stacking energy: -196.063 Base-Backbone interact. energy: -0.736 local terms energy: -255.991803 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: -70.200 (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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -811.654368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.654368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.054368 (E_RNA) where: Base-Base interactions energy: -493.558 where: short stacking energy: -212.949 Base-Backbone interact. energy: 1.318 local terms energy: -261.814412 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -55.795 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -742.741873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.741873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.341873 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -202.838 Base-Backbone interact. energy: -1.359 local terms energy: -242.481221 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: -86.400 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -616.488683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.488683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088683 (E_RNA) where: Base-Base interactions energy: -326.483 where: short stacking energy: -167.655 Base-Backbone interact. energy: 4.267 local terms energy: -234.872211 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -939.931930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.931930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.531930 (E_RNA) where: Base-Base interactions energy: -531.262 where: short stacking energy: -219.953 Base-Backbone interact. energy: 0.185 local terms energy: -232.454385 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -541.284337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.284337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.684337 (E_RNA) where: Base-Base interactions energy: -301.172 where: short stacking energy: -179.723 Base-Backbone interact. energy: -0.580 local terms energy: -208.931769 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -718.629498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.629498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.629498 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -157.702 Base-Backbone interact. energy: 1.137 local terms energy: -186.759853 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: -135.000 (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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -575.366269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166269 (E_RNA) where: Base-Base interactions energy: -278.088 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.207 local terms energy: -208.871466 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: -88.200 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -613.094191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.094191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294191 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -170.067 Base-Backbone interact. energy: 1.458 local terms energy: -167.072325 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -491.047926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.847926 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -108.890 Base-Backbone interact. energy: 0.775 local terms energy: -163.438398 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -816.939986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.939986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.939986 (E_RNA) where: Base-Base interactions energy: -498.219 where: short stacking energy: -198.580 Base-Backbone interact. energy: 0.182 local terms energy: -246.903015 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -60.686 flat angles C4'-P-C4' energy: -57.055 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -796.863085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.863085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.063085 (E_RNA) where: Base-Base interactions energy: -496.238 where: short stacking energy: -207.237 Base-Backbone interact. energy: -0.752 local terms energy: -244.072618 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: -55.800 (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: 9 Temperature: 1.000000 Total energy: -751.770688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.770688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.570688 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -212.094 Base-Backbone interact. energy: -1.845 local terms energy: -249.786605 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: -79.200 (S_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: 9 Temperature: 1.050000 Total energy: -978.812472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.812472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.412472 (E_RNA) where: Base-Base interactions energy: -545.531 where: short stacking energy: -220.326 Base-Backbone interact. energy: 0.974 local terms energy: -248.854964 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: -185.400 (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: 9 Temperature: 1.100000 Total energy: -563.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.778407 (E_RNA) where: Base-Base interactions energy: -291.834 where: short stacking energy: -167.900 Base-Backbone interact. energy: 4.101 local terms energy: -224.045724 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -798.378047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.378047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.578047 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -185.332 Base-Backbone interact. energy: 0.741 local terms energy: -218.099105 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -512.886045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.886045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.286045 (E_RNA) where: Base-Base interactions energy: -287.493 where: short stacking energy: -137.166 Base-Backbone interact. energy: 1.716 local terms energy: -187.509167 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -661.969004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.969004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169004 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.049 local terms energy: -214.052456 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -553.923465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.923465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.323465 (E_RNA) where: Base-Base interactions energy: -275.504 where: short stacking energy: -109.023 Base-Backbone interact. energy: -1.619 local terms energy: -192.200218 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: -84.600 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -522.736387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.936387 (E_RNA) where: Base-Base interactions energy: -262.172 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.860 local terms energy: -167.905332 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -812.546042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.546042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.346042 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -217.613 Base-Backbone interact. energy: -1.798 local terms energy: -241.262095 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: -79.200 (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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -820.270814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.270814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.670814 (E_RNA) where: Base-Base interactions energy: -497.234 where: short stacking energy: -203.227 Base-Backbone interact. energy: -4.596 local terms energy: -260.840720 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -992.048569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.048569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.248569 (E_RNA) where: Base-Base interactions energy: -549.834 where: short stacking energy: -221.254 Base-Backbone interact. energy: 2.063 local terms energy: -262.477168 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -760.328186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.328186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.528186 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -217.387 Base-Backbone interact. energy: -0.976 local terms energy: -262.757342 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -854.290085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.290085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.690085 (E_RNA) where: Base-Base interactions energy: -467.889 where: short stacking energy: -205.467 Base-Backbone interact. energy: -1.171 local terms energy: -237.629421 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: -147.600 (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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -612.298380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.298380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298380 (E_RNA) where: Base-Base interactions energy: -335.624 where: short stacking energy: -150.187 Base-Backbone interact. energy: -1.141 local terms energy: -212.532858 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: -63.000 (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: 10 Temperature: 1.200000 Total energy: -669.039814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.039814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639814 (E_RNA) where: Base-Base interactions energy: -360.620 where: short stacking energy: -156.294 Base-Backbone interact. energy: -1.564 local terms energy: -193.455816 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -473.920823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.920823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.120823 (E_RNA) where: Base-Base interactions energy: -257.460 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.079 local terms energy: -169.582439 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -580.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.611274 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -128.971 Base-Backbone interact. energy: 1.497 local terms energy: -152.658477 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -544.433444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.433444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.233444 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.712 local terms energy: -180.409815 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -836.059980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.059980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.059980 (E_RNA) where: Base-Base interactions energy: -497.242 where: short stacking energy: -220.172 Base-Backbone interact. energy: -0.491 local terms energy: -248.327600 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1029.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.618918 (E_RNA) where: Base-Base interactions energy: -573.851 where: short stacking energy: -215.347 Base-Backbone interact. energy: -2.649 local terms energy: -266.118819 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -790.504721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.704721 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -216.701 Base-Backbone interact. energy: -0.088 local terms energy: -255.927030 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -891.428514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.428514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.828514 (E_RNA) where: Base-Base interactions energy: -498.155 where: short stacking energy: -216.155 Base-Backbone interact. energy: 2.280 local terms energy: -238.952840 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -710.925266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.925266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.325266 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -194.422 Base-Backbone interact. energy: -0.229 local terms energy: -211.683754 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: -84.600 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -740.187794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.187794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987794 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.231 local terms energy: -216.913903 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -625.739052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.739052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539052 (E_RNA) where: Base-Base interactions energy: -353.888 where: short stacking energy: -162.716 Base-Backbone interact. energy: -2.037 local terms energy: -208.613766 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -726.023285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.023285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223285 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -159.627 Base-Backbone interact. energy: -1.959 local terms energy: -184.463454 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -438.307089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.307089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.707089 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -95.037 Base-Backbone interact. energy: 7.138 local terms energy: -179.359842 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: -57.600 (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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -585.075996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.075996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.675996 (E_RNA) where: Base-Base interactions energy: -288.143 where: short stacking energy: -125.580 Base-Backbone interact. energy: -1.386 local terms energy: -191.146776 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1078.547255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.547255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.947255 (E_RNA) where: Base-Base interactions energy: -617.060 where: short stacking energy: -242.195 Base-Backbone interact. energy: -0.930 local terms energy: -276.957869 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -848.974256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.974256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.974256 (E_RNA) where: Base-Base interactions energy: -512.662 where: short stacking energy: -210.889 Base-Backbone interact. energy: -1.528 local terms energy: -244.784609 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -923.389372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.389372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.789372 (E_RNA) where: Base-Base interactions energy: -514.610 where: short stacking energy: -224.531 Base-Backbone interact. energy: 3.368 local terms energy: -255.546654 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -828.684095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.684095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.484095 (E_RNA) where: Base-Base interactions energy: -518.983 where: short stacking energy: -203.609 Base-Backbone interact. energy: -1.829 local terms energy: -237.671770 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -762.088458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.088458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.288458 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.141 local terms energy: -226.555720 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: -118.800 (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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -674.177667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.177667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377667 (E_RNA) where: Base-Base interactions energy: -361.635 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.494 local terms energy: -229.248523 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -815.047479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.047479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.047479 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -189.665 Base-Backbone interact. energy: 0.281 local terms energy: -220.202141 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -153.000 (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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -583.531849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.931849 (E_RNA) where: Base-Base interactions energy: -290.805 where: short stacking energy: -118.726 Base-Backbone interact. energy: 1.412 local terms energy: -191.539110 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -628.258091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.258091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258091 (E_RNA) where: Base-Base interactions energy: -346.287 where: short stacking energy: -147.345 Base-Backbone interact. energy: 0.906 local terms energy: -183.877469 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -439.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.587056 (E_RNA) where: Base-Base interactions energy: -205.262 where: short stacking energy: -81.454 Base-Backbone interact. energy: -0.907 local terms energy: -168.417266 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1099.666266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.666266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.266266 (E_RNA) where: Base-Base interactions energy: -639.955 where: short stacking energy: -243.266 Base-Backbone interact. energy: 2.261 local terms energy: -276.572031 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: -185.400 (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: 13 Temperature: 0.950000 Total energy: -952.692939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.692939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.292939 (E_RNA) where: Base-Base interactions energy: -541.120 where: short stacking energy: -220.589 Base-Backbone interact. energy: 2.672 local terms energy: -255.845117 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -845.624792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.624792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.024792 (E_RNA) where: Base-Base interactions energy: -501.614 where: short stacking energy: -207.789 Base-Backbone interact. energy: -0.433 local terms energy: -249.978249 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -63.523 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: -93.600 (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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -821.949237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.949237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.149237 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -201.501 Base-Backbone interact. energy: -0.093 local terms energy: -250.551448 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -771.545057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.545057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.545057 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -192.493 Base-Backbone interact. energy: -1.687 local terms energy: -247.641054 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -871.034642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.034642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.234642 (E_RNA) where: Base-Base interactions energy: -467.945 where: short stacking energy: -198.224 Base-Backbone interact. energy: -2.014 local terms energy: -228.276275 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -585.181287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381287 (E_RNA) where: Base-Base interactions energy: -278.063 where: short stacking energy: -121.162 Base-Backbone interact. energy: 0.034 local terms energy: -206.352522 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -680.489535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.489535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089535 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -153.292 Base-Backbone interact. energy: -1.011 local terms energy: -185.923926 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: -122.400 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -634.880942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.880942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880942 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -115.909 Base-Backbone interact. energy: 2.175 local terms energy: -176.291221 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -429.063570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.063570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.863570 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.787 local terms energy: -177.862276 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1088.240492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.240492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.040492 (E_RNA) where: Base-Base interactions energy: -621.775 where: short stacking energy: -260.031 Base-Backbone interact. energy: -2.217 local terms energy: -277.048434 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -970.398107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.398107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.798107 (E_RNA) where: Base-Base interactions energy: -551.338 where: short stacking energy: -233.452 Base-Backbone interact. energy: -1.224 local terms energy: -252.235395 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -915.164050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.164050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.764050 (E_RNA) where: Base-Base interactions energy: -520.511 where: short stacking energy: -238.958 Base-Backbone interact. energy: -0.030 local terms energy: -263.223507 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -847.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.628795 (E_RNA) where: Base-Base interactions energy: -516.105 where: short stacking energy: -223.237 Base-Backbone interact. energy: 0.165 local terms energy: -235.688485 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -95.400 (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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -908.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.084227 (E_RNA) where: Base-Base interactions energy: -491.007 where: short stacking energy: -191.852 Base-Backbone interact. energy: -0.258 local terms energy: -238.818556 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -712.548953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.548953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.948953 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.483 local terms energy: -202.909576 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: -84.600 (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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -735.431424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.431424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631424 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -161.536 Base-Backbone interact. energy: -1.016 local terms energy: -206.353987 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -614.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.349369 (E_RNA) where: Base-Base interactions energy: -333.179 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.649 local terms energy: -174.521685 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: -106.200 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -615.026777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.026777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.826777 (E_RNA) where: Base-Base interactions energy: -305.171 where: short stacking energy: -134.790 Base-Backbone interact. energy: 0.403 local terms energy: -204.058909 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -407.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469948 (E_RNA) where: Base-Base interactions energy: -171.776 where: short stacking energy: -93.643 Base-Backbone interact. energy: 0.615 local terms energy: -180.309099 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1091.800902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.800902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.600902 (E_RNA) where: Base-Base interactions energy: -624.211 where: short stacking energy: -248.300 Base-Backbone interact. energy: 0.005 local terms energy: -280.394952 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -990.618757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.618757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.418757 (E_RNA) where: Base-Base interactions energy: -563.995 where: short stacking energy: -236.577 Base-Backbone interact. energy: -0.200 local terms energy: -266.223282 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -895.764881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.764881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.564881 (E_RNA) where: Base-Base interactions energy: -506.432 where: short stacking energy: -209.403 Base-Backbone interact. energy: -1.017 local terms energy: -255.116331 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -133.200 (S_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: 15 Temperature: 1.050000 Total energy: -956.474387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.474387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.274387 (E_RNA) where: Base-Base interactions energy: -528.531 where: short stacking energy: -204.657 Base-Backbone interact. energy: -1.755 local terms energy: -247.988923 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: -178.200 (S_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: 15 Temperature: 1.100000 Total energy: -857.181924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.181924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.781924 (E_RNA) where: Base-Base interactions energy: -519.063 where: short stacking energy: -197.515 Base-Backbone interact. energy: -0.406 local terms energy: -233.313170 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -733.165506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.165506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.965506 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -164.536 Base-Backbone interact. energy: -1.064 local terms energy: -207.268851 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -683.480774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.480774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080774 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -155.763 Base-Backbone interact. energy: 1.033 local terms energy: -199.643892 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -662.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748965 (E_RNA) where: Base-Base interactions energy: -351.539 where: short stacking energy: -141.972 Base-Backbone interact. energy: 1.101 local terms energy: -197.311073 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -665.617468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.217468 (E_RNA) where: Base-Base interactions energy: -341.849 where: short stacking energy: -122.047 Base-Backbone interact. energy: 0.330 local terms energy: -174.698942 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: -149.400 (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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -446.860113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.860113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860113 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -96.544 Base-Backbone interact. energy: 5.621 local terms energy: -149.019369 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1099.217852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.217852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.017852 (E_RNA) where: Base-Base interactions energy: -639.342 where: short stacking energy: -253.977 Base-Backbone interact. energy: -1.047 local terms energy: -271.629455 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1005.992463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.992463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.392463 (E_RNA) where: Base-Base interactions energy: -563.141 where: short stacking energy: -235.909 Base-Backbone interact. energy: -0.879 local terms energy: -276.372419 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -968.795209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.795209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.395209 (E_RNA) where: Base-Base interactions energy: -536.002 where: short stacking energy: -222.112 Base-Backbone interact. energy: 1.000 local terms energy: -248.393702 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -882.348579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.348579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.148579 (E_RNA) where: Base-Base interactions energy: -498.612 where: short stacking energy: -208.889 Base-Backbone interact. energy: -1.189 local terms energy: -249.347600 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: -133.200 (S_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: 16 Temperature: 1.100000 Total energy: -836.321868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.321868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.321868 (E_RNA) where: Base-Base interactions energy: -497.160 where: short stacking energy: -190.888 Base-Backbone interact. energy: 1.148 local terms energy: -232.309471 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -756.934626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.934626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.334626 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -161.137 Base-Backbone interact. energy: 0.979 local terms energy: -213.533984 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -693.273068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.273068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.473068 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -177.931 Base-Backbone interact. energy: -1.251 local terms energy: -198.054614 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -666.436365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.436365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036365 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.341 local terms energy: -193.676090 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: -104.400 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -697.268815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.268815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268815 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -151.484 Base-Backbone interact. energy: -2.137 local terms energy: -185.645674 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -484.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274311 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -113.494 Base-Backbone interact. energy: -3.511 local terms energy: -170.425125 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1088.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.671078 (E_RNA) where: Base-Base interactions energy: -636.872 where: short stacking energy: -248.497 Base-Backbone interact. energy: -1.018 local terms energy: -266.781940 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1027.601124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.601124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.001124 (E_RNA) where: Base-Base interactions energy: -585.035 where: short stacking energy: -253.612 Base-Backbone interact. energy: -0.798 local terms energy: -276.168200 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -967.358192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.358192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.958192 (E_RNA) where: Base-Base interactions energy: -534.543 where: short stacking energy: -212.014 Base-Backbone interact. energy: -0.463 local terms energy: -246.952330 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -886.023992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.023992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.023992 (E_RNA) where: Base-Base interactions energy: -488.314 where: short stacking energy: -203.789 Base-Backbone interact. energy: 0.100 local terms energy: -262.810069 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -828.841422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.841422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.641422 (E_RNA) where: Base-Base interactions energy: -483.569 where: short stacking energy: -197.953 Base-Backbone interact. energy: 2.020 local terms energy: -241.091917 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -782.816056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.816056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.816056 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -187.908 Base-Backbone interact. energy: 0.550 local terms energy: -228.111198 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: -126.000 (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: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -712.944250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.944250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944250 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.013 local terms energy: -183.378776 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: -126.000 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -773.424617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.424617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.424617 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -167.987 Base-Backbone interact. energy: 4.463 local terms energy: -224.304334 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -624.418888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.418888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418888 (E_RNA) where: Base-Base interactions energy: -344.896 where: short stacking energy: -139.188 Base-Backbone interact. energy: -1.209 local terms energy: -179.313869 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -543.244884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444884 (E_RNA) where: Base-Base interactions energy: -279.582 where: short stacking energy: -132.793 Base-Backbone interact. energy: 0.924 local terms energy: -172.786183 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1105.590419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.590419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.390419 (E_RNA) where: Base-Base interactions energy: -655.961 where: short stacking energy: -258.513 Base-Backbone interact. energy: 4.275 local terms energy: -266.703662 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1022.349831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.349831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.749831 (E_RNA) where: Base-Base interactions energy: -590.067 where: short stacking energy: -245.861 Base-Backbone interact. energy: -1.546 local terms energy: -265.137263 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -998.077924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.077924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.877924 (E_RNA) where: Base-Base interactions energy: -562.874 where: short stacking energy: -228.065 Base-Backbone interact. energy: -1.262 local terms energy: -246.741639 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -864.760837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.760837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.760837 (E_RNA) where: Base-Base interactions energy: -487.109 where: short stacking energy: -207.738 Base-Backbone interact. energy: -2.014 local terms energy: -240.637561 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -865.376715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.376715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.976715 (E_RNA) where: Base-Base interactions energy: -517.345 where: short stacking energy: -199.108 Base-Backbone interact. energy: 1.135 local terms energy: -235.767111 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: -113.400 (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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -803.456574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.456574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.256574 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -195.953 Base-Backbone interact. energy: -0.159 local terms energy: -235.007025 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: -124.200 (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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -811.013221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.013221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.813221 (E_RNA) where: Base-Base interactions energy: -447.848 where: short stacking energy: -181.878 Base-Backbone interact. energy: 1.657 local terms energy: -204.622691 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -683.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930004 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.460 local terms energy: -181.300525 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -596.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196693 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -131.930 Base-Backbone interact. energy: 2.961 local terms energy: -187.609589 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -517.725273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.525273 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -124.694 Base-Backbone interact. energy: 0.443 local terms energy: -162.327210 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1119.181385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.181385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.781385 (E_RNA) where: Base-Base interactions energy: -644.211 where: short stacking energy: -251.127 Base-Backbone interact. energy: 2.581 local terms energy: -292.150970 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: -185.400 (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: 19 Temperature: 0.950000 Total energy: -1057.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.446971 (E_RNA) where: Base-Base interactions energy: -607.588 where: short stacking energy: -266.449 Base-Backbone interact. energy: 0.445 local terms energy: -286.303607 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1000.448648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.448648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.048648 (E_RNA) where: Base-Base interactions energy: -558.592 where: short stacking energy: -228.249 Base-Backbone interact. energy: -2.174 local terms energy: -254.282446 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -888.381881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.381881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.981881 (E_RNA) where: Base-Base interactions energy: -519.188 where: short stacking energy: -208.051 Base-Backbone interact. energy: -0.703 local terms energy: -255.090891 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: -113.400 (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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -836.773072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.773072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.373072 (E_RNA) where: Base-Base interactions energy: -487.981 where: short stacking energy: -205.667 Base-Backbone interact. energy: 0.607 local terms energy: -217.999374 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -857.141497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.141497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.341497 (E_RNA) where: Base-Base interactions energy: -463.372 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.243 local terms energy: -229.727084 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -770.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.194559 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -188.413 Base-Backbone interact. energy: -2.123 local terms energy: -200.189064 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: -126.000 (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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -674.394160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.394160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994160 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -153.846 Base-Backbone interact. energy: -1.388 local terms energy: -205.242513 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: -113.400 (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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -645.690131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.690131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490131 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -147.953 Base-Backbone interact. energy: 3.160 local terms energy: -196.951590 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -536.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.870840 (E_RNA) where: Base-Base interactions energy: -261.450 where: short stacking energy: -121.701 Base-Backbone interact. energy: -1.317 local terms energy: -184.104154 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1127.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.606718 (E_RNA) where: Base-Base interactions energy: -655.441 where: short stacking energy: -263.748 Base-Backbone interact. energy: -1.713 local terms energy: -283.452905 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1056.971220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.971220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.171220 (E_RNA) where: Base-Base interactions energy: -605.616 where: short stacking energy: -263.728 Base-Backbone interact. energy: -0.293 local terms energy: -287.262186 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1027.141307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.141307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.741307 (E_RNA) where: Base-Base interactions energy: -581.645 where: short stacking energy: -237.466 Base-Backbone interact. energy: -0.996 local terms energy: -259.100366 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -877.449198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.449198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.049198 (E_RNA) where: Base-Base interactions energy: -512.897 where: short stacking energy: -192.310 Base-Backbone interact. energy: 0.597 local terms energy: -251.750100 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: -113.400 (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: 20 Temperature: 1.100000 Total energy: -906.340882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.340882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.540882 (E_RNA) where: Base-Base interactions energy: -492.507 where: short stacking energy: -194.984 Base-Backbone interact. energy: 0.237 local terms energy: -241.270792 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -172.800 (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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -785.506388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.506388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.906388 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.775 local terms energy: -217.297243 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -811.671077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.671077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.871077 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -164.186 Base-Backbone interact. energy: 1.423 local terms energy: -225.566328 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -763.126285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.126285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.526285 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -161.480 Base-Backbone interact. energy: -1.534 local terms energy: -217.526244 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -669.473665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.473665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.073665 (E_RNA) where: Base-Base interactions energy: -366.397 where: short stacking energy: -157.369 Base-Backbone interact. energy: 1.265 local terms energy: -181.942069 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -558.636196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.636196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636196 (E_RNA) where: Base-Base interactions energy: -286.780 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.447 local terms energy: -172.409998 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1118.122114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.122114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.922114 (E_RNA) where: Base-Base interactions energy: -644.616 where: short stacking energy: -253.508 Base-Backbone interact. energy: -2.501 local terms energy: -283.805375 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1035.218864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.218864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.818864 (E_RNA) where: Base-Base interactions energy: -590.981 where: short stacking energy: -229.539 Base-Backbone interact. energy: 0.726 local terms energy: -259.564083 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1055.803673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.803673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.603673 (E_RNA) where: Base-Base interactions energy: -602.241 where: short stacking energy: -270.739 Base-Backbone interact. energy: -1.235 local terms energy: -292.127056 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -950.695863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.695863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.095863 (E_RNA) where: Base-Base interactions energy: -522.266 where: short stacking energy: -210.980 Base-Backbone interact. energy: -0.278 local terms energy: -253.551951 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -843.910662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.910662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.710662 (E_RNA) where: Base-Base interactions energy: -499.072 where: short stacking energy: -189.369 Base-Backbone interact. energy: -1.006 local terms energy: -228.632447 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -852.700462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.700462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.700462 (E_RNA) where: Base-Base interactions energy: -482.633 where: short stacking energy: -184.428 Base-Backbone interact. energy: 0.651 local terms energy: -217.718286 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: -153.000 (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: 21 Temperature: 1.200000 Total energy: -756.914318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.914318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914318 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.592 local terms energy: -199.185634 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: -153.000 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -755.592182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.592182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.392182 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.668 local terms energy: -197.752629 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: -142.200 (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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -663.180153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.180153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380153 (E_RNA) where: Base-Base interactions energy: -355.147 where: short stacking energy: -133.916 Base-Backbone interact. energy: -2.029 local terms energy: -178.203786 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -651.654104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.654104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854104 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.608 local terms energy: -178.936574 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1119.910194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.910194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.710194 (E_RNA) where: Base-Base interactions energy: -669.385 where: short stacking energy: -262.959 Base-Backbone interact. energy: 1.416 local terms energy: -264.741480 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1010.097938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.097938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.297938 (E_RNA) where: Base-Base interactions energy: -568.036 where: short stacking energy: -242.605 Base-Backbone interact. energy: -0.500 local terms energy: -259.761919 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1053.000681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.000681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.200681 (E_RNA) where: Base-Base interactions energy: -602.152 where: short stacking energy: -263.973 Base-Backbone interact. energy: 3.370 local terms energy: -290.418190 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -952.846731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.846731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.846731 (E_RNA) where: Base-Base interactions energy: -540.870 where: short stacking energy: -220.236 Base-Backbone interact. energy: -1.435 local terms energy: -230.541553 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -893.814339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.814339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.414339 (E_RNA) where: Base-Base interactions energy: -485.218 where: short stacking energy: -197.454 Base-Backbone interact. energy: -2.287 local terms energy: -247.909559 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: -158.400 (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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -752.672855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.672855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.472855 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -177.774 Base-Backbone interact. energy: -2.481 local terms energy: -201.764821 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -778.685531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.685531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.285531 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -163.091 Base-Backbone interact. energy: 3.982 local terms energy: -205.591219 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -765.888650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.888650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.088650 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -166.892 Base-Backbone interact. energy: -1.633 local terms energy: -194.974287 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -704.642185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.642185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842185 (E_RNA) where: Base-Base interactions energy: -373.821 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.060 local terms energy: -202.961156 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -656.600877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.600877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.600877 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.474 local terms energy: -191.855696 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1125.117028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.117028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.917028 (E_RNA) where: Base-Base interactions energy: -658.595 where: short stacking energy: -257.928 Base-Backbone interact. energy: 0.284 local terms energy: -279.606171 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1078.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.127245 (E_RNA) where: Base-Base interactions energy: -617.272 where: short stacking energy: -274.145 Base-Backbone interact. energy: -1.437 local terms energy: -297.418206 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -88.028 Dist. restrs. and SS energy: -162.000 (S_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: 23 Temperature: 1.000000 Total energy: -1016.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.638988 (E_RNA) where: Base-Base interactions energy: -564.404 where: short stacking energy: -246.451 Base-Backbone interact. energy: -0.505 local terms energy: -269.729786 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -965.799726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.799726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.399726 (E_RNA) where: Base-Base interactions energy: -531.993 where: short stacking energy: -207.355 Base-Backbone interact. energy: 1.428 local terms energy: -258.834075 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -890.825887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.825887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.225887 (E_RNA) where: Base-Base interactions energy: -496.827 where: short stacking energy: -208.571 Base-Backbone interact. energy: 1.902 local terms energy: -239.300878 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: -156.600 (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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -848.627775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.627775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.427775 (E_RNA) where: Base-Base interactions energy: -457.913 where: short stacking energy: -186.797 Base-Backbone interact. energy: -1.706 local terms energy: -228.808737 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: -160.200 (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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -724.309698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.309698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309698 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.625 local terms energy: -201.482390 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: -135.000 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -774.454014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.454014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.054014 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.939 local terms energy: -197.009333 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -744.655648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.655648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.255648 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -162.753 Base-Backbone interact. energy: 5.003 local terms energy: -218.513830 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -699.545519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.545519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345519 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.130 local terms energy: -176.942175 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1117.017066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.017066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.617066 (E_RNA) where: Base-Base interactions energy: -653.049 where: short stacking energy: -264.484 Base-Backbone interact. energy: 1.968 local terms energy: -280.536412 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: -185.400 (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: 24 Temperature: 0.950000 Total energy: -1075.514063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.514063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.914063 (E_RNA) where: Base-Base interactions energy: -621.983 where: short stacking energy: -278.798 Base-Backbone interact. energy: 0.108 local terms energy: -288.039003 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1004.319824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.319824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.319824 (E_RNA) where: Base-Base interactions energy: -549.317 where: short stacking energy: -237.514 Base-Backbone interact. energy: -0.008 local terms energy: -274.994965 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: -180.000 (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: 24 Temperature: 1.050000 Total energy: -967.761433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.761433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.761433 (E_RNA) where: Base-Base interactions energy: -542.145 where: short stacking energy: -215.258 Base-Backbone interact. energy: -1.226 local terms energy: -253.390255 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -872.154066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.154066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.954066 (E_RNA) where: Base-Base interactions energy: -492.083 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.339 local terms energy: -210.531957 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -934.650820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.650820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.050820 (E_RNA) where: Base-Base interactions energy: -543.072 where: short stacking energy: -208.856 Base-Backbone interact. energy: 0.187 local terms energy: -235.165802 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -780.990601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.990601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.790601 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -180.417 Base-Backbone interact. energy: -0.211 local terms energy: -213.040161 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -878.723305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.723305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.723305 (E_RNA) where: Base-Base interactions energy: -498.726 where: short stacking energy: -190.440 Base-Backbone interact. energy: -0.483 local terms energy: -199.514307 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -741.127320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.127320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527320 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -170.676 Base-Backbone interact. energy: -2.124 local terms energy: -186.967813 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: -129.600 (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: 24 Temperature: 1.350000 Total energy: -693.041924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.041924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041924 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -138.810 Base-Backbone interact. energy: 8.831 local terms energy: -210.488226 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1113.295723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.295723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.095723 (E_RNA) where: Base-Base interactions energy: -651.626 where: short stacking energy: -257.237 Base-Backbone interact. energy: -1.926 local terms energy: -272.543583 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1067.003812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.203812 (E_RNA) where: Base-Base interactions energy: -624.781 where: short stacking energy: -275.135 Base-Backbone interact. energy: -0.338 local terms energy: -278.084167 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1006.689135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.689135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.689135 (E_RNA) where: Base-Base interactions energy: -565.458 where: short stacking energy: -242.172 Base-Backbone interact. energy: -1.005 local terms energy: -260.225342 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: -180.000 (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: 25 Temperature: 1.050000 Total energy: -998.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.653532 (E_RNA) where: Base-Base interactions energy: -567.143 where: short stacking energy: -242.716 Base-Backbone interact. energy: -0.100 local terms energy: -258.410748 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -879.053103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.053103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.453103 (E_RNA) where: Base-Base interactions energy: -487.710 where: short stacking energy: -206.621 Base-Backbone interact. energy: 2.590 local terms energy: -237.332808 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: -156.600 (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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -931.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.504567 (E_RNA) where: Base-Base interactions energy: -542.142 where: short stacking energy: -214.095 Base-Backbone interact. energy: 3.344 local terms energy: -235.706263 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: -156.600 (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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -785.165111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.165111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.765111 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -183.511 Base-Backbone interact. energy: 1.731 local terms energy: -218.583224 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -914.780203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.780203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.380203 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -195.482 Base-Backbone interact. energy: 1.690 local terms energy: -227.558773 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -725.205347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.205347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405347 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -148.329 Base-Backbone interact. energy: -1.172 local terms energy: -189.902424 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -708.412310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.412310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012310 (E_RNA) where: Base-Base interactions energy: -379.140 where: short stacking energy: -157.596 Base-Backbone interact. energy: -1.863 local terms energy: -196.008956 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1128.201724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.201724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.001724 (E_RNA) where: Base-Base interactions energy: -649.482 where: short stacking energy: -256.315 Base-Backbone interact. energy: 0.783 local terms energy: -292.302647 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1086.697019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.697019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.897019 (E_RNA) where: Base-Base interactions energy: -620.755 where: short stacking energy: -277.041 Base-Backbone interact. energy: -0.133 local terms energy: -302.009402 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1024.607622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.607622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.407622 (E_RNA) where: Base-Base interactions energy: -586.121 where: short stacking energy: -239.388 Base-Backbone interact. energy: -1.415 local terms energy: -267.872492 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: -169.200 (S_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: 26 Temperature: 1.050000 Total energy: -999.728737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.728737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.928737 (E_RNA) where: Base-Base interactions energy: -554.250 where: short stacking energy: -239.956 Base-Backbone interact. energy: -1.128 local terms energy: -262.551514 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -978.971950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.971950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.771950 (E_RNA) where: Base-Base interactions energy: -561.032 where: short stacking energy: -223.939 Base-Backbone interact. energy: -1.109 local terms energy: -256.630652 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -901.021723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.021723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.621723 (E_RNA) where: Base-Base interactions energy: -496.179 where: short stacking energy: -178.432 Base-Backbone interact. energy: 1.791 local terms energy: -230.233692 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -917.813706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.813706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.413706 (E_RNA) where: Base-Base interactions energy: -509.051 where: short stacking energy: -196.262 Base-Backbone interact. energy: -0.639 local terms energy: -222.723425 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -769.396456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.396456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.596456 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.526 local terms energy: -197.379915 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -710.231546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.231546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831546 (E_RNA) where: Base-Base interactions energy: -366.603 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.312 local terms energy: -202.916463 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: -140.400 (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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -709.653496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.653496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053496 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.123 local terms energy: -187.091023 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1114.511990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.311990 (E_RNA) where: Base-Base interactions energy: -647.252 where: short stacking energy: -258.260 Base-Backbone interact. energy: -0.543 local terms energy: -279.516682 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1102.430679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.430679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.030679 (E_RNA) where: Base-Base interactions energy: -651.938 where: short stacking energy: -287.873 Base-Backbone interact. energy: -0.366 local terms energy: -291.725887 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: -158.400 (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: 27 Temperature: 1.000000 Total energy: -1017.125719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.325719 (E_RNA) where: Base-Base interactions energy: -589.598 where: short stacking energy: -241.732 Base-Backbone interact. energy: -0.443 local terms energy: -263.285485 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -997.592697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.592697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.392697 (E_RNA) where: Base-Base interactions energy: -550.369 where: short stacking energy: -237.447 Base-Backbone interact. energy: -0.122 local terms energy: -259.902059 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: -187.200 (S_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: 27 Temperature: 1.100000 Total energy: -951.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.376187 (E_RNA) where: Base-Base interactions energy: -537.913 where: short stacking energy: -203.189 Base-Backbone interact. energy: -1.284 local terms energy: -252.179109 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -927.654481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.654481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.054481 (E_RNA) where: Base-Base interactions energy: -520.428 where: short stacking energy: -199.833 Base-Backbone interact. energy: -0.995 local terms energy: -222.631023 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -899.519285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.519285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.319285 (E_RNA) where: Base-Base interactions energy: -504.516 where: short stacking energy: -196.876 Base-Backbone interact. energy: 0.314 local terms energy: -217.117235 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -782.960627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.960627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.960627 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -175.293 Base-Backbone interact. energy: -1.222 local terms energy: -215.661237 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -720.255138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.255138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455138 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -163.820 Base-Backbone interact. energy: 5.585 local terms energy: -214.278943 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -726.262603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.262603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462603 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -160.213 Base-Backbone interact. energy: -1.861 local terms energy: -196.012202 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1111.390541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.390541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.190541 (E_RNA) where: Base-Base interactions energy: -642.756 where: short stacking energy: -262.970 Base-Backbone interact. energy: -1.654 local terms energy: -279.780756 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1103.170341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.170341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.570341 (E_RNA) where: Base-Base interactions energy: -652.391 where: short stacking energy: -287.305 Base-Backbone interact. energy: -0.549 local terms energy: -284.630562 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -86.430 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1036.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.242969 (E_RNA) where: Base-Base interactions energy: -581.420 where: short stacking energy: -257.541 Base-Backbone interact. energy: 2.830 local terms energy: -279.652936 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: -178.200 (S_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: 28 Temperature: 1.050000 Total energy: -996.424180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.424180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.624180 (E_RNA) where: Base-Base interactions energy: -542.783 where: short stacking energy: -231.531 Base-Backbone interact. energy: -1.061 local terms energy: -279.779444 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -998.096654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.096654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.896654 (E_RNA) where: Base-Base interactions energy: -570.977 where: short stacking energy: -234.950 Base-Backbone interact. energy: 3.028 local terms energy: -251.947623 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -923.379362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.379362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.179362 (E_RNA) where: Base-Base interactions energy: -548.201 where: short stacking energy: -227.194 Base-Backbone interact. energy: -1.226 local terms energy: -222.752179 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -151.200 (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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -935.989048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.989048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.789048 (E_RNA) where: Base-Base interactions energy: -516.734 where: short stacking energy: -216.445 Base-Backbone interact. energy: 2.839 local terms energy: -234.893852 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -794.406201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.406201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.406201 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -182.014 Base-Backbone interact. energy: 1.758 local terms energy: -217.721341 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -678.622482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.622482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822482 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -138.587 Base-Backbone interact. energy: 1.166 local terms energy: -192.056393 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -690.933955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.933955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733955 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -156.474 Base-Backbone interact. energy: -2.123 local terms energy: -178.829035 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1094.179898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.179898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.979898 (E_RNA) where: Base-Base interactions energy: -630.953 where: short stacking energy: -251.949 Base-Backbone interact. energy: 0.893 local terms energy: -276.919871 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1109.200753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.200753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.000753 (E_RNA) where: Base-Base interactions energy: -634.094 where: short stacking energy: -274.894 Base-Backbone interact. energy: 1.042 local terms energy: -315.948707 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1035.549124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.549124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.349124 (E_RNA) where: Base-Base interactions energy: -575.565 where: short stacking energy: -243.161 Base-Backbone interact. energy: 4.365 local terms energy: -277.149038 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: -187.200 (S_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: 29 Temperature: 1.050000 Total energy: -999.786320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.786320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.986320 (E_RNA) where: Base-Base interactions energy: -562.665 where: short stacking energy: -241.450 Base-Backbone interact. energy: 0.090 local terms energy: -273.410483 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -982.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.579738 (E_RNA) where: Base-Base interactions energy: -564.737 where: short stacking energy: -220.369 Base-Backbone interact. energy: -1.740 local terms energy: -231.102548 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -953.009286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.009286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.209286 (E_RNA) where: Base-Base interactions energy: -546.607 where: short stacking energy: -226.924 Base-Backbone interact. energy: 0.850 local terms energy: -252.452319 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -935.915935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.915935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.515935 (E_RNA) where: Base-Base interactions energy: -511.016 where: short stacking energy: -199.812 Base-Backbone interact. energy: -2.653 local terms energy: -236.847146 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -842.458094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.458094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.258094 (E_RNA) where: Base-Base interactions energy: -474.543 where: short stacking energy: -179.941 Base-Backbone interact. energy: -0.669 local terms energy: -198.046688 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: -169.200 (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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -728.863800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.863800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663800 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.823 local terms energy: -183.821559 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -676.819295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.819295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019295 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -148.235 Base-Backbone interact. energy: -1.059 local terms energy: -171.054366 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1126.886309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.886309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.286309 (E_RNA) where: Base-Base interactions energy: -649.570 where: short stacking energy: -292.313 Base-Backbone interact. energy: -0.177 local terms energy: -311.539538 where: bonds (distance) C4'-P energy: -61.498 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1091.759436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.759436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.159436 (E_RNA) where: Base-Base interactions energy: -630.848 where: short stacking energy: -255.022 Base-Backbone interact. energy: 1.432 local terms energy: -278.743431 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1061.657469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.657469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.257469 (E_RNA) where: Base-Base interactions energy: -603.720 where: short stacking energy: -256.457 Base-Backbone interact. energy: -0.677 local terms energy: -271.860473 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -969.941834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.941834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.741834 (E_RNA) where: Base-Base interactions energy: -523.492 where: short stacking energy: -212.859 Base-Backbone interact. energy: -0.644 local terms energy: -267.605497 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -978.780153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.780153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.780153 (E_RNA) where: Base-Base interactions energy: -533.712 where: short stacking energy: -213.385 Base-Backbone interact. energy: -1.439 local terms energy: -263.629241 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -905.732712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.732712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.932712 (E_RNA) where: Base-Base interactions energy: -517.592 where: short stacking energy: -207.113 Base-Backbone interact. energy: -1.697 local terms energy: -231.643673 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -929.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.292042 (E_RNA) where: Base-Base interactions energy: -509.742 where: short stacking energy: -195.744 Base-Backbone interact. energy: -0.167 local terms energy: -232.382933 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -894.129153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.129153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.529153 (E_RNA) where: Base-Base interactions energy: -494.262 where: short stacking energy: -181.059 Base-Backbone interact. energy: -0.174 local terms energy: -216.093200 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -751.817336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.817336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.817336 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -154.045 Base-Backbone interact. energy: 3.541 local terms energy: -207.227965 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -730.603636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.603636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603636 (E_RNA) where: Base-Base interactions energy: -385.638 where: short stacking energy: -146.923 Base-Backbone interact. energy: -1.878 local terms energy: -190.087721 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1120.599716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.599716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.599716 (E_RNA) where: Base-Base interactions energy: -635.818 where: short stacking energy: -281.956 Base-Backbone interact. energy: -0.221 local terms energy: -322.560306 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -83.520 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1060.893712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.893712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.493712 (E_RNA) where: Base-Base interactions energy: -605.268 where: short stacking energy: -235.879 Base-Backbone interact. energy: 0.047 local terms energy: -270.272644 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1025.890488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.890488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.690488 (E_RNA) where: Base-Base interactions energy: -559.847 where: short stacking energy: -229.697 Base-Backbone interact. energy: 0.017 local terms energy: -278.860540 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: -187.200 (S_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: 31 Temperature: 1.050000 Total energy: -966.144060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.144060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.144060 (E_RNA) where: Base-Base interactions energy: -542.748 where: short stacking energy: -225.741 Base-Backbone interact. energy: -1.849 local terms energy: -250.547367 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1003.467504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.467504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.867504 (E_RNA) where: Base-Base interactions energy: -581.666 where: short stacking energy: -242.490 Base-Backbone interact. energy: 0.693 local terms energy: -238.894406 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -981.170558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.170558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.970558 (E_RNA) where: Base-Base interactions energy: -550.353 where: short stacking energy: -207.974 Base-Backbone interact. energy: -0.761 local terms energy: -242.856344 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -919.322905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.322905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.522905 (E_RNA) where: Base-Base interactions energy: -539.968 where: short stacking energy: -226.328 Base-Backbone interact. energy: -1.150 local terms energy: -223.404309 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -889.451906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.451906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.451906 (E_RNA) where: Base-Base interactions energy: -493.526 where: short stacking energy: -190.314 Base-Backbone interact. energy: -1.552 local terms energy: -214.374554 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -763.563281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.563281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.963281 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.445 local terms energy: -200.662001 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: -147.600 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -736.488983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.488983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.888983 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -160.638 Base-Backbone interact. energy: 3.173 local terms energy: -201.640847 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1113.337804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.537804 (E_RNA) where: Base-Base interactions energy: -657.291 where: short stacking energy: -249.780 Base-Backbone interact. energy: -0.499 local terms energy: -273.747170 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1127.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.080693 (E_RNA) where: Base-Base interactions energy: -652.813 where: short stacking energy: -288.701 Base-Backbone interact. energy: 1.308 local terms energy: -312.575550 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1045.766895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.766895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.566895 (E_RNA) where: Base-Base interactions energy: -589.817 where: short stacking energy: -239.855 Base-Backbone interact. energy: -1.424 local terms energy: -267.325518 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -187.200 (S_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: 32 Temperature: 1.050000 Total energy: -961.802148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.802148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.002148 (E_RNA) where: Base-Base interactions energy: -537.625 where: short stacking energy: -228.477 Base-Backbone interact. energy: -0.378 local terms energy: -250.999660 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1006.041117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.041117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.441117 (E_RNA) where: Base-Base interactions energy: -580.072 where: short stacking energy: -242.843 Base-Backbone interact. energy: 1.064 local terms energy: -243.432257 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -975.720161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.720161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.920161 (E_RNA) where: Base-Base interactions energy: -556.978 where: short stacking energy: -233.101 Base-Backbone interact. energy: -0.255 local terms energy: -236.686822 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -949.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.574399 (E_RNA) where: Base-Base interactions energy: -544.110 where: short stacking energy: -211.532 Base-Backbone interact. energy: 1.988 local terms energy: -229.452893 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -902.619496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.619496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.019496 (E_RNA) where: Base-Base interactions energy: -521.583 where: short stacking energy: -214.107 Base-Backbone interact. energy: -0.849 local terms energy: -223.587405 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -791.104480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.104480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.704480 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -163.879 Base-Backbone interact. energy: 0.122 local terms energy: -232.035644 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: -149.400 (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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -744.965395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.965395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365395 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -161.845 Base-Backbone interact. energy: 5.416 local terms energy: -200.048484 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1130.796487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.796487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.596487 (E_RNA) where: Base-Base interactions energy: -650.372 where: short stacking energy: -253.379 Base-Backbone interact. energy: -0.961 local terms energy: -292.263898 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1118.039269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.039269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.239269 (E_RNA) where: Base-Base interactions energy: -646.035 where: short stacking energy: -276.004 Base-Backbone interact. energy: -0.640 local terms energy: -307.564125 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -83.111 Dist. restrs. and SS energy: -163.800 (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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1058.547628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.547628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.147628 (E_RNA) where: Base-Base interactions energy: -604.199 where: short stacking energy: -231.490 Base-Backbone interact. energy: -0.975 local terms energy: -267.974232 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -989.642318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.642318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.242318 (E_RNA) where: Base-Base interactions energy: -543.882 where: short stacking energy: -212.754 Base-Backbone interact. energy: -0.522 local terms energy: -259.838062 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: -185.400 (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: 33 Temperature: 1.100000 Total energy: -942.287363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.287363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.287363 (E_RNA) where: Base-Base interactions energy: -498.162 where: short stacking energy: -205.004 Base-Backbone interact. energy: -1.130 local terms energy: -262.995300 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -963.088327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.088327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.288327 (E_RNA) where: Base-Base interactions energy: -537.182 where: short stacking energy: -220.218 Base-Backbone interact. energy: -0.449 local terms energy: -243.657643 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -964.625374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.625374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.025374 (E_RNA) where: Base-Base interactions energy: -524.632 where: short stacking energy: -209.214 Base-Backbone interact. energy: -1.570 local terms energy: -254.823319 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -878.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.468971 (E_RNA) where: Base-Base interactions energy: -514.778 where: short stacking energy: -215.231 Base-Backbone interact. energy: -0.731 local terms energy: -211.959773 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: -151.200 (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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -765.532983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.532983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.732983 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -169.258 Base-Backbone interact. energy: 0.286 local terms energy: -200.730147 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -708.109160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.109160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309160 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -159.528 Base-Backbone interact. energy: 3.190 local terms energy: -184.115752 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1117.530140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.530140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.330140 (E_RNA) where: Base-Base interactions energy: -659.569 where: short stacking energy: -279.320 Base-Backbone interact. energy: 1.724 local terms energy: -272.484677 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1108.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.077269 (E_RNA) where: Base-Base interactions energy: -643.023 where: short stacking energy: -284.151 Base-Backbone interact. energy: -1.311 local terms energy: -298.743505 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1045.802597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.802597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.202597 (E_RNA) where: Base-Base interactions energy: -584.990 where: short stacking energy: -243.350 Base-Backbone interact. energy: -0.776 local terms energy: -276.436688 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1017.863196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.863196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.263196 (E_RNA) where: Base-Base interactions energy: -573.173 where: short stacking energy: -237.407 Base-Backbone interact. energy: -1.565 local terms energy: -259.526097 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -953.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.524549 (E_RNA) where: Base-Base interactions energy: -523.177 where: short stacking energy: -203.878 Base-Backbone interact. energy: 0.845 local terms energy: -256.192884 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: -174.600 (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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -923.555752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.555752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.155752 (E_RNA) where: Base-Base interactions energy: -517.930 where: short stacking energy: -208.065 Base-Backbone interact. energy: -1.799 local terms energy: -227.426098 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -919.374516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.374516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.774516 (E_RNA) where: Base-Base interactions energy: -528.308 where: short stacking energy: -233.603 Base-Backbone interact. energy: 0.986 local terms energy: -226.452283 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -942.561978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.561978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.961978 (E_RNA) where: Base-Base interactions energy: -524.153 where: short stacking energy: -207.456 Base-Backbone interact. energy: -0.113 local terms energy: -234.695754 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -755.869326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.869326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.669326 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -160.803 Base-Backbone interact. energy: 4.109 local terms energy: -202.230463 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -703.837071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.837071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437071 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -155.213 Base-Backbone interact. energy: 3.418 local terms energy: -194.786058 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: -140.400 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1123.585187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.585187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.185187 (E_RNA) where: Base-Base interactions energy: -647.350 where: short stacking energy: -253.993 Base-Backbone interact. energy: 2.112 local terms energy: -292.946932 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -66.087 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -61.996 Dist. restrs. and SS energy: -185.400 (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: 35 Temperature: 0.950000 Total energy: -1126.188322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.188322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.588322 (E_RNA) where: Base-Base interactions energy: -661.805 where: short stacking energy: -295.613 Base-Backbone interact. energy: -0.022 local terms energy: -298.761388 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -89.234 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1056.451225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.451225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.051225 (E_RNA) where: Base-Base interactions energy: -599.296 where: short stacking energy: -245.570 Base-Backbone interact. energy: -0.585 local terms energy: -271.169810 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1024.158196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.158196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.758196 (E_RNA) where: Base-Base interactions energy: -582.851 where: short stacking energy: -239.332 Base-Backbone interact. energy: -0.755 local terms energy: -255.151461 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: -185.400 (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: 35 Temperature: 1.100000 Total energy: -958.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.169617 (E_RNA) where: Base-Base interactions energy: -551.979 where: short stacking energy: -234.647 Base-Backbone interact. energy: 2.362 local terms energy: -246.552729 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -953.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.510284 (E_RNA) where: Base-Base interactions energy: -519.193 where: short stacking energy: -202.480 Base-Backbone interact. energy: -1.755 local terms energy: -250.561978 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -939.544722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.544722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.744722 (E_RNA) where: Base-Base interactions energy: -548.386 where: short stacking energy: -212.749 Base-Backbone interact. energy: 1.037 local terms energy: -228.395386 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -925.050703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.050703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.450703 (E_RNA) where: Base-Base interactions energy: -499.274 where: short stacking energy: -188.234 Base-Backbone interact. energy: -0.779 local terms energy: -241.397274 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -802.798846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.798846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.598846 (E_RNA) where: Base-Base interactions energy: -463.178 where: short stacking energy: -183.374 Base-Backbone interact. energy: -1.353 local terms energy: -178.068286 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -701.912168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.912168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112168 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.692 local terms energy: -178.901110 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1142.644016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.644016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.044016 (E_RNA) where: Base-Base interactions energy: -666.124 where: short stacking energy: -293.173 Base-Backbone interact. energy: -1.202 local terms energy: -309.717521 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -85.480 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1106.583685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.583685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.983685 (E_RNA) where: Base-Base interactions energy: -645.436 where: short stacking energy: -244.943 Base-Backbone interact. energy: -0.928 local terms energy: -276.620359 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1038.890176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.890176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.490176 (E_RNA) where: Base-Base interactions energy: -584.252 where: short stacking energy: -230.496 Base-Backbone interact. energy: -1.606 local terms energy: -267.632123 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1016.996711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.996711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.396711 (E_RNA) where: Base-Base interactions energy: -578.063 where: short stacking energy: -227.364 Base-Backbone interact. energy: -0.129 local terms energy: -255.205055 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -945.156718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.156718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.156718 (E_RNA) where: Base-Base interactions energy: -519.569 where: short stacking energy: -211.759 Base-Backbone interact. energy: -1.344 local terms energy: -253.242965 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -966.788789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.788789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.588789 (E_RNA) where: Base-Base interactions energy: -538.523 where: short stacking energy: -207.458 Base-Backbone interact. energy: -0.842 local terms energy: -240.223314 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -933.625605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.225605 (E_RNA) where: Base-Base interactions energy: -535.383 where: short stacking energy: -207.033 Base-Backbone interact. energy: 0.889 local terms energy: -213.731164 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -909.586311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.586311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.986311 (E_RNA) where: Base-Base interactions energy: -530.906 where: short stacking energy: -216.037 Base-Backbone interact. energy: -1.170 local terms energy: -220.910890 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -814.634716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.434716 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -188.808 Base-Backbone interact. energy: -0.576 local terms energy: -201.000175 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -701.555766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755766 (E_RNA) where: Base-Base interactions energy: -381.395 where: short stacking energy: -159.756 Base-Backbone interact. energy: 2.423 local terms energy: -185.784115 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1148.636127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.636127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.036127 (E_RNA) where: Base-Base interactions energy: -667.843 where: short stacking energy: -288.752 Base-Backbone interact. energy: -0.172 local terms energy: -315.020929 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1067.745669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.745669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.145669 (E_RNA) where: Base-Base interactions energy: -616.524 where: short stacking energy: -255.173 Base-Backbone interact. energy: -0.980 local terms energy: -266.641417 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1065.912213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.912213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.712213 (E_RNA) where: Base-Base interactions energy: -611.781 where: short stacking energy: -248.192 Base-Backbone interact. energy: -0.777 local terms energy: -266.153548 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: -187.200 (S_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: 37 Temperature: 1.050000 Total energy: -1038.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.351994 (E_RNA) where: Base-Base interactions energy: -573.105 where: short stacking energy: -223.906 Base-Backbone interact. energy: -0.620 local terms energy: -281.626611 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -66.414 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -931.250076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.250076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.050076 (E_RNA) where: Base-Base interactions energy: -536.928 where: short stacking energy: -221.635 Base-Backbone interact. energy: 2.087 local terms energy: -227.209354 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -963.213871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.213871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.613871 (E_RNA) where: Base-Base interactions energy: -528.046 where: short stacking energy: -214.586 Base-Backbone interact. energy: 2.413 local terms energy: -253.981012 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -935.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.642649 (E_RNA) where: Base-Base interactions energy: -517.792 where: short stacking energy: -206.389 Base-Backbone interact. energy: -0.858 local terms energy: -234.992681 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -59.056 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -898.381891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.381891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.981891 (E_RNA) where: Base-Base interactions energy: -520.054 where: short stacking energy: -207.200 Base-Backbone interact. energy: -0.106 local terms energy: -219.821781 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -790.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.884762 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.567 local terms energy: -178.476158 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -741.476024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.476024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076024 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -139.784 Base-Backbone interact. energy: 0.611 local terms energy: -176.122103 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1141.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.868295 (E_RNA) where: Base-Base interactions energy: -650.217 where: short stacking energy: -283.112 Base-Backbone interact. energy: -0.244 local terms energy: -325.407416 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1084.189550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.189550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.789550 (E_RNA) where: Base-Base interactions energy: -609.555 where: short stacking energy: -241.094 Base-Backbone interact. energy: -0.576 local terms energy: -288.658672 where: bonds (distance) C4'-P energy: -67.931 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1033.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.665526 (E_RNA) where: Base-Base interactions energy: -569.844 where: short stacking energy: -241.682 Base-Backbone interact. energy: -0.200 local terms energy: -276.620939 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: -187.200 (S_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: 38 Temperature: 1.050000 Total energy: -1048.026422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.026422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.226422 (E_RNA) where: Base-Base interactions energy: -586.299 where: short stacking energy: -231.672 Base-Backbone interact. energy: 4.012 local terms energy: -283.939740 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -965.237708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.237708 (E_RNA) where: Base-Base interactions energy: -534.195 where: short stacking energy: -218.054 Base-Backbone interact. energy: -0.323 local terms energy: -250.719683 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -907.812136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.812136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.812136 (E_RNA) where: Base-Base interactions energy: -501.995 where: short stacking energy: -215.997 Base-Backbone interact. energy: 2.516 local terms energy: -237.333755 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: -171.000 (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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -942.805449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.805449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.005449 (E_RNA) where: Base-Base interactions energy: -523.399 where: short stacking energy: -203.796 Base-Backbone interact. energy: -1.640 local terms energy: -235.965873 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -902.561059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.561059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.161059 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -214.225 Base-Backbone interact. energy: -0.738 local terms energy: -224.510618 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: -158.400 (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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -811.483819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.483819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.483819 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -163.505 Base-Backbone interact. energy: -3.057 local terms energy: -228.029193 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -783.009636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.609636 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -168.535 Base-Backbone interact. energy: 0.013 local terms energy: -229.108943 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1155.261687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.461687 (E_RNA) where: Base-Base interactions energy: -666.992 where: short stacking energy: -291.305 Base-Backbone interact. energy: 1.031 local terms energy: -325.501254 where: bonds (distance) C4'-P energy: -64.558 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -93.206 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1076.171540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.171540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.971540 (E_RNA) where: Base-Base interactions energy: -608.373 where: short stacking energy: -241.112 Base-Backbone interact. energy: -1.079 local terms energy: -279.518827 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1053.976183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.976183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.776183 (E_RNA) where: Base-Base interactions energy: -582.558 where: short stacking energy: -248.311 Base-Backbone interact. energy: -1.139 local terms energy: -283.078729 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -965.249638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.249638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.849638 (E_RNA) where: Base-Base interactions energy: -544.164 where: short stacking energy: -218.803 Base-Backbone interact. energy: -0.048 local terms energy: -235.637505 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1034.113566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.713566 (E_RNA) where: Base-Base interactions energy: -586.671 where: short stacking energy: -234.495 Base-Backbone interact. energy: -0.808 local terms energy: -261.234804 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -972.185325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.185325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.785325 (E_RNA) where: Base-Base interactions energy: -545.859 where: short stacking energy: -229.152 Base-Backbone interact. energy: 1.154 local terms energy: -242.080498 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -881.454692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.454692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.854692 (E_RNA) where: Base-Base interactions energy: -479.581 where: short stacking energy: -188.822 Base-Backbone interact. energy: -0.468 local terms energy: -235.805976 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -822.217515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.217515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.217515 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.799 local terms energy: -215.027678 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -888.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.251847 (E_RNA) where: Base-Base interactions energy: -507.183 where: short stacking energy: -194.352 Base-Backbone interact. energy: -0.802 local terms energy: -206.266553 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: -174.600 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -759.636473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.636473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.236473 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -157.567 Base-Backbone interact. energy: -1.889 local terms energy: -212.143383 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: -149.400 (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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1148.216439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.216439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.416439 (E_RNA) where: Base-Base interactions energy: -673.882 where: short stacking energy: -303.796 Base-Backbone interact. energy: -0.056 local terms energy: -310.478008 where: bonds (distance) C4'-P energy: -60.191 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -89.711 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1075.444880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.444880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.244880 (E_RNA) where: Base-Base interactions energy: -624.201 where: short stacking energy: -245.535 Base-Backbone interact. energy: -0.710 local terms energy: -263.334216 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -67.003 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1052.365586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.365586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.765586 (E_RNA) where: Base-Base interactions energy: -586.495 where: short stacking energy: -252.352 Base-Backbone interact. energy: 0.584 local terms energy: -282.854880 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -996.979626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.979626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.579626 (E_RNA) where: Base-Base interactions energy: -546.158 where: short stacking energy: -223.218 Base-Backbone interact. energy: 2.366 local terms energy: -267.788064 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -985.132839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.132839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.932839 (E_RNA) where: Base-Base interactions energy: -540.946 where: short stacking energy: -225.386 Base-Backbone interact. energy: -0.639 local terms energy: -256.348164 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -985.280300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.280300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.480300 (E_RNA) where: Base-Base interactions energy: -529.282 where: short stacking energy: -198.248 Base-Backbone interact. energy: -0.031 local terms energy: -274.167025 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -870.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.075959 (E_RNA) where: Base-Base interactions energy: -479.079 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.753 local terms energy: -227.243713 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -896.776520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.776520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.576520 (E_RNA) where: Base-Base interactions energy: -491.533 where: short stacking energy: -181.294 Base-Backbone interact. energy: -1.003 local terms energy: -235.040110 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -884.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.494638 (E_RNA) where: Base-Base interactions energy: -503.359 where: short stacking energy: -185.601 Base-Backbone interact. energy: 2.610 local terms energy: -208.745659 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: -174.600 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -764.873214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.873214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.673214 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.329 local terms energy: -188.596660 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1144.530738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.530738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.330738 (E_RNA) where: Base-Base interactions energy: -664.446 where: short stacking energy: -291.269 Base-Backbone interact. energy: -1.259 local terms energy: -318.625632 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: -160.200 (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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1070.027026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.027026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.627026 (E_RNA) where: Base-Base interactions energy: -607.692 where: short stacking energy: -253.755 Base-Backbone interact. energy: -1.462 local terms energy: -275.473112 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1033.594221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.594221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.194221 (E_RNA) where: Base-Base interactions energy: -570.167 where: short stacking energy: -234.404 Base-Backbone interact. energy: 0.255 local terms energy: -278.282393 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1036.135950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.135950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.935950 (E_RNA) where: Base-Base interactions energy: -588.009 where: short stacking energy: -233.919 Base-Backbone interact. energy: 0.926 local terms energy: -261.852430 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: -187.200 (S_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: 41 Temperature: 1.100000 Total energy: -974.594676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.594676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.394676 (E_RNA) where: Base-Base interactions energy: -535.647 where: short stacking energy: -220.519 Base-Backbone interact. energy: -0.925 local terms energy: -250.822826 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -997.338064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.338064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.938064 (E_RNA) where: Base-Base interactions energy: -582.493 where: short stacking energy: -225.815 Base-Backbone interact. energy: 2.584 local terms energy: -232.028998 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -884.893294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.893294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.693294 (E_RNA) where: Base-Base interactions energy: -503.398 where: short stacking energy: -203.485 Base-Backbone interact. energy: -0.442 local terms energy: -211.853428 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -910.996183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.996183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.996183 (E_RNA) where: Base-Base interactions energy: -488.527 where: short stacking energy: -212.258 Base-Backbone interact. energy: -0.998 local terms energy: -250.471383 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -909.271741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.271741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.271741 (E_RNA) where: Base-Base interactions energy: -515.860 where: short stacking energy: -186.147 Base-Backbone interact. energy: 0.505 local terms energy: -222.917086 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -762.543152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.543152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943152 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -169.579 Base-Backbone interact. energy: 1.539 local terms energy: -181.169041 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1135.549770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.549770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.749770 (E_RNA) where: Base-Base interactions energy: -654.926 where: short stacking energy: -297.720 Base-Backbone interact. energy: 0.392 local terms energy: -317.215474 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1072.633897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.633897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.433897 (E_RNA) where: Base-Base interactions energy: -615.240 where: short stacking energy: -260.816 Base-Backbone interact. energy: -1.934 local terms energy: -268.259285 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1070.483177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.483177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.083177 (E_RNA) where: Base-Base interactions energy: -590.969 where: short stacking energy: -242.235 Base-Backbone interact. energy: -0.464 local terms energy: -293.650735 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1008.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.481262 (E_RNA) where: Base-Base interactions energy: -589.346 where: short stacking energy: -221.894 Base-Backbone interact. energy: -1.711 local terms energy: -233.424288 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1032.786982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.786982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.386982 (E_RNA) where: Base-Base interactions energy: -580.956 where: short stacking energy: -237.908 Base-Backbone interact. energy: -1.505 local terms energy: -264.926175 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -971.329319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.329319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.529319 (E_RNA) where: Base-Base interactions energy: -544.461 where: short stacking energy: -221.798 Base-Backbone interact. energy: -0.543 local terms energy: -244.524989 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -922.738496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.738496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.338496 (E_RNA) where: Base-Base interactions energy: -527.957 where: short stacking energy: -214.286 Base-Backbone interact. energy: -2.417 local terms energy: -224.964219 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -855.540863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.540863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.140863 (E_RNA) where: Base-Base interactions energy: -467.410 where: short stacking energy: -195.965 Base-Backbone interact. energy: -2.910 local terms energy: -217.821098 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -899.601318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.601318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.801318 (E_RNA) where: Base-Base interactions energy: -532.112 where: short stacking energy: -201.090 Base-Backbone interact. energy: 3.722 local terms energy: -198.410795 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -802.347953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.347953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.747953 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.029 local terms energy: -216.810796 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1152.411436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.411436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.811436 (E_RNA) where: Base-Base interactions energy: -667.387 where: short stacking energy: -293.270 Base-Backbone interact. energy: -0.767 local terms energy: -318.658140 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -92.271 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1070.556957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.556957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.156957 (E_RNA) where: Base-Base interactions energy: -597.649 where: short stacking energy: -259.331 Base-Backbone interact. energy: -3.183 local terms energy: -284.325119 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1066.130646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.130646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.530646 (E_RNA) where: Base-Base interactions energy: -595.504 where: short stacking energy: -242.666 Base-Backbone interact. energy: -1.456 local terms energy: -285.569901 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -72.684 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1048.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.295735 (E_RNA) where: Base-Base interactions energy: -593.949 where: short stacking energy: -247.404 Base-Backbone interact. energy: -1.309 local terms energy: -271.037383 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -992.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.720097 (E_RNA) where: Base-Base interactions energy: -562.065 where: short stacking energy: -226.111 Base-Backbone interact. energy: 1.189 local terms energy: -247.844466 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -967.555801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.555801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.355801 (E_RNA) where: Base-Base interactions energy: -534.604 where: short stacking energy: -216.689 Base-Backbone interact. energy: 3.360 local terms energy: -249.112363 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -902.452659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.452659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.852659 (E_RNA) where: Base-Base interactions energy: -498.004 where: short stacking energy: -178.274 Base-Backbone interact. energy: -4.032 local terms energy: -234.817090 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -928.628817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.628817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.228817 (E_RNA) where: Base-Base interactions energy: -525.659 where: short stacking energy: -196.785 Base-Backbone interact. energy: -0.573 local terms energy: -225.996853 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -832.151433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.351433 (E_RNA) where: Base-Base interactions energy: -459.758 where: short stacking energy: -182.392 Base-Backbone interact. energy: 5.289 local terms energy: -204.883217 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -775.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.976833 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -171.208 Base-Backbone interact. energy: -1.562 local terms energy: -204.824317 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1147.701346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.701346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.101346 (E_RNA) where: Base-Base interactions energy: -676.427 where: short stacking energy: -296.014 Base-Backbone interact. energy: -0.748 local terms energy: -304.925970 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -90.218 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1062.911989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.911989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.711989 (E_RNA) where: Base-Base interactions energy: -595.465 where: short stacking energy: -262.534 Base-Backbone interact. energy: 0.595 local terms energy: -280.841653 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1056.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.054455 (E_RNA) where: Base-Base interactions energy: -601.706 where: short stacking energy: -247.146 Base-Backbone interact. energy: -0.766 local terms energy: -270.582125 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1019.465900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.465900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.865900 (E_RNA) where: Base-Base interactions energy: -574.881 where: short stacking energy: -223.847 Base-Backbone interact. energy: -1.826 local terms energy: -259.158001 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1013.342143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.342143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.942143 (E_RNA) where: Base-Base interactions energy: -562.156 where: short stacking energy: -226.837 Base-Backbone interact. energy: 1.381 local terms energy: -267.167668 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -975.324793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.324793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.924793 (E_RNA) where: Base-Base interactions energy: -553.266 where: short stacking energy: -219.416 Base-Backbone interact. energy: -1.113 local terms energy: -235.545807 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -928.017062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.017062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617062 (E_RNA) where: Base-Base interactions energy: -532.345 where: short stacking energy: -199.628 Base-Backbone interact. energy: 1.707 local terms energy: -220.978643 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -926.061059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.061059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.661059 (E_RNA) where: Base-Base interactions energy: -525.421 where: short stacking energy: -216.227 Base-Backbone interact. energy: 2.496 local terms energy: -235.736553 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: -167.400 (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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -851.970665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.970665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.170665 (E_RNA) where: Base-Base interactions energy: -482.292 where: short stacking energy: -179.157 Base-Backbone interact. energy: -0.460 local terms energy: -196.418033 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -766.523345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.523345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.723345 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -153.495 Base-Backbone interact. energy: -1.473 local terms energy: -221.550036 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1170.241563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.241563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.641563 (E_RNA) where: Base-Base interactions energy: -676.320 where: short stacking energy: -304.354 Base-Backbone interact. energy: 0.454 local terms energy: -328.775419 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -98.202 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1084.990538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.990538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.590538 (E_RNA) where: Base-Base interactions energy: -602.826 where: short stacking energy: -261.852 Base-Backbone interact. energy: 0.116 local terms energy: -296.880781 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1042.771664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.771664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.171664 (E_RNA) where: Base-Base interactions energy: -586.305 where: short stacking energy: -245.213 Base-Backbone interact. energy: 0.242 local terms energy: -273.108604 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1023.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.619048 (E_RNA) where: Base-Base interactions energy: -583.505 where: short stacking energy: -237.278 Base-Backbone interact. energy: -0.899 local terms energy: -253.214781 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -990.977457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.977457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.177457 (E_RNA) where: Base-Base interactions energy: -563.659 where: short stacking energy: -231.222 Base-Backbone interact. energy: 0.039 local terms energy: -245.558265 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -959.272744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.272744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.472744 (E_RNA) where: Base-Base interactions energy: -532.053 where: short stacking energy: -203.216 Base-Backbone interact. energy: -0.486 local terms energy: -244.933858 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -973.419473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.419473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.019473 (E_RNA) where: Base-Base interactions energy: -552.824 where: short stacking energy: -205.951 Base-Backbone interact. energy: -0.437 local terms energy: -234.758440 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -874.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.409328 (E_RNA) where: Base-Base interactions energy: -514.349 where: short stacking energy: -200.637 Base-Backbone interact. energy: 2.048 local terms energy: -187.108200 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -870.790979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.790979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.590979 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -186.965 Base-Backbone interact. energy: -1.911 local terms energy: -235.144383 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -762.570836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.570836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.370836 (E_RNA) where: Base-Base interactions energy: -416.062 where: short stacking energy: -169.557 Base-Backbone interact. energy: 2.853 local terms energy: -198.161991 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1144.857236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.857236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.057236 (E_RNA) where: Base-Base interactions energy: -655.372 where: short stacking energy: -299.847 Base-Backbone interact. energy: -0.315 local terms energy: -325.369868 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -95.277 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1083.609236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.609236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.009236 (E_RNA) where: Base-Base interactions energy: -616.251 where: short stacking energy: -250.298 Base-Backbone interact. energy: -0.763 local terms energy: -282.994649 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1034.586220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.586220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.386220 (E_RNA) where: Base-Base interactions energy: -575.140 where: short stacking energy: -238.958 Base-Backbone interact. energy: 0.701 local terms energy: -272.947014 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -62.974 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1035.833830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.833830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.433830 (E_RNA) where: Base-Base interactions energy: -594.533 where: short stacking energy: -248.291 Base-Backbone interact. energy: -2.016 local terms energy: -253.884992 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -959.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.627255 (E_RNA) where: Base-Base interactions energy: -542.120 where: short stacking energy: -209.897 Base-Backbone interact. energy: -0.690 local terms energy: -229.817714 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -965.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.588100 (E_RNA) where: Base-Base interactions energy: -540.663 where: short stacking energy: -219.348 Base-Backbone interact. energy: -1.018 local terms energy: -243.907156 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -962.476729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.476729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.876729 (E_RNA) where: Base-Base interactions energy: -555.166 where: short stacking energy: -204.660 Base-Backbone interact. energy: -1.107 local terms energy: -222.603456 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -898.965499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.965499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.165499 (E_RNA) where: Base-Base interactions energy: -485.753 where: short stacking energy: -189.253 Base-Backbone interact. energy: -0.792 local terms energy: -230.620321 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -856.091432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.091432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.291432 (E_RNA) where: Base-Base interactions energy: -451.826 where: short stacking energy: -182.857 Base-Backbone interact. energy: -0.226 local terms energy: -240.239866 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -815.940041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.940041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.140041 (E_RNA) where: Base-Base interactions energy: -454.532 where: short stacking energy: -167.632 Base-Backbone interact. energy: -1.769 local terms energy: -204.839541 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1149.319423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.319423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.319423 (E_RNA) where: Base-Base interactions energy: -672.483 where: short stacking energy: -298.404 Base-Backbone interact. energy: -0.983 local terms energy: -313.853242 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -91.202 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1061.557655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.557655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.757655 (E_RNA) where: Base-Base interactions energy: -598.690 where: short stacking energy: -254.259 Base-Backbone interact. energy: 1.463 local terms energy: -282.530748 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -71.920 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1084.169902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.169902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.769902 (E_RNA) where: Base-Base interactions energy: -618.966 where: short stacking energy: -259.370 Base-Backbone interact. energy: -1.451 local terms energy: -278.352294 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -73.912 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1039.545336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.545336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.345336 (E_RNA) where: Base-Base interactions energy: -589.593 where: short stacking energy: -255.629 Base-Backbone interact. energy: 2.767 local terms energy: -265.518993 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -69.740 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -984.599254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.599254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.399254 (E_RNA) where: Base-Base interactions energy: -556.038 where: short stacking energy: -225.698 Base-Backbone interact. energy: -2.085 local terms energy: -239.276087 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -988.200841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.800841 (E_RNA) where: Base-Base interactions energy: -571.974 where: short stacking energy: -224.794 Base-Backbone interact. energy: -0.501 local terms energy: -239.326189 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -958.916204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.916204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.316204 (E_RNA) where: Base-Base interactions energy: -556.924 where: short stacking energy: -225.535 Base-Backbone interact. energy: 1.293 local terms energy: -219.684879 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -932.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.267238 (E_RNA) where: Base-Base interactions energy: -515.704 where: short stacking energy: -185.708 Base-Backbone interact. energy: -1.264 local terms energy: -235.299675 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -840.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.515141 (E_RNA) where: Base-Base interactions energy: -456.164 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.236 local terms energy: -215.115343 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -805.342225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.342225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.142225 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.818 local terms energy: -210.262565 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1147.021305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.021305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.421305 (E_RNA) where: Base-Base interactions energy: -655.255 where: short stacking energy: -298.946 Base-Backbone interact. energy: -1.520 local terms energy: -324.646480 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1049.846500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.846500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.446500 (E_RNA) where: Base-Base interactions energy: -611.034 where: short stacking energy: -250.754 Base-Backbone interact. energy: -0.861 local terms energy: -252.551569 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1063.093007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.093007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.893007 (E_RNA) where: Base-Base interactions energy: -605.457 where: short stacking energy: -247.008 Base-Backbone interact. energy: 0.276 local terms energy: -270.711771 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1059.067856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.067856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.467856 (E_RNA) where: Base-Base interactions energy: -605.264 where: short stacking energy: -247.222 Base-Backbone interact. energy: -2.318 local terms energy: -267.886385 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -983.978572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.978572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.578572 (E_RNA) where: Base-Base interactions energy: -555.442 where: short stacking energy: -230.253 Base-Backbone interact. energy: -0.358 local terms energy: -242.778640 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -970.012260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.012260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.012260 (E_RNA) where: Base-Base interactions energy: -553.229 where: short stacking energy: -228.878 Base-Backbone interact. energy: -0.408 local terms energy: -245.375290 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: -171.000 (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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -981.877574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.877574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.677574 (E_RNA) where: Base-Base interactions energy: -567.740 where: short stacking energy: -224.058 Base-Backbone interact. energy: 3.277 local terms energy: -230.214730 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -933.167624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.167624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.167624 (E_RNA) where: Base-Base interactions energy: -508.799 where: short stacking energy: -204.302 Base-Backbone interact. energy: 0.072 local terms energy: -244.440488 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -920.629402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.029402 (E_RNA) where: Base-Base interactions energy: -506.396 where: short stacking energy: -188.880 Base-Backbone interact. energy: -0.123 local terms energy: -230.511271 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -813.597651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.597651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.597651 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -169.336 Base-Backbone interact. energy: -1.655 local terms energy: -213.849147 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1138.835794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.835794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.035794 (E_RNA) where: Base-Base interactions energy: -665.997 where: short stacking energy: -297.894 Base-Backbone interact. energy: -0.205 local terms energy: -308.834190 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -92.665 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1072.547224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.547224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.147224 (E_RNA) where: Base-Base interactions energy: -605.629 where: short stacking energy: -246.609 Base-Backbone interact. energy: -1.139 local terms energy: -280.379672 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1077.563815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.563815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.163815 (E_RNA) where: Base-Base interactions energy: -632.348 where: short stacking energy: -265.339 Base-Backbone interact. energy: 2.353 local terms energy: -262.169143 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1069.637121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.637121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.037121 (E_RNA) where: Base-Base interactions energy: -613.646 where: short stacking energy: -265.243 Base-Backbone interact. energy: 0.808 local terms energy: -273.199477 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -989.835421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.835421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.635421 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -235.393 Base-Backbone interact. energy: -0.501 local terms energy: -259.655427 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -962.386285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.386285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.986285 (E_RNA) where: Base-Base interactions energy: -549.070 where: short stacking energy: -216.652 Base-Backbone interact. energy: 3.268 local terms energy: -240.184221 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -930.322505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.322505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.522505 (E_RNA) where: Base-Base interactions energy: -541.168 where: short stacking energy: -221.804 Base-Backbone interact. energy: 0.359 local terms energy: -216.714410 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -949.676063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.676063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.676063 (E_RNA) where: Base-Base interactions energy: -545.258 where: short stacking energy: -222.478 Base-Backbone interact. energy: 1.668 local terms energy: -226.086054 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -902.559749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.559749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.359749 (E_RNA) where: Base-Base interactions energy: -506.922 where: short stacking energy: -202.362 Base-Backbone interact. energy: 2.056 local terms energy: -210.493840 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -745.678323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.678323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678323 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -149.490 Base-Backbone interact. energy: 0.142 local terms energy: -179.425553 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1141.832075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.832075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.032075 (E_RNA) where: Base-Base interactions energy: -664.104 where: short stacking energy: -291.427 Base-Backbone interact. energy: -0.952 local terms energy: -312.976020 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1082.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.012221 (E_RNA) where: Base-Base interactions energy: -621.326 where: short stacking energy: -238.541 Base-Backbone interact. energy: 4.227 local terms energy: -277.913465 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -44.061 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1077.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.329224 (E_RNA) where: Base-Base interactions energy: -608.717 where: short stacking energy: -256.725 Base-Backbone interact. energy: -0.914 local terms energy: -282.698016 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -86.336 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1065.809517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.809517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.209517 (E_RNA) where: Base-Base interactions energy: -613.562 where: short stacking energy: -253.779 Base-Backbone interact. energy: -0.259 local terms energy: -268.388944 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1020.347529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.347529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.147529 (E_RNA) where: Base-Base interactions energy: -567.798 where: short stacking energy: -241.547 Base-Backbone interact. energy: 1.708 local terms energy: -267.057624 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -981.723061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.723061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.523061 (E_RNA) where: Base-Base interactions energy: -564.094 where: short stacking energy: -227.975 Base-Backbone interact. energy: -0.863 local terms energy: -238.566063 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -942.442453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.442453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.842453 (E_RNA) where: Base-Base interactions energy: -535.315 where: short stacking energy: -202.838 Base-Backbone interact. energy: 1.958 local terms energy: -225.484639 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -909.201853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.201853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.001853 (E_RNA) where: Base-Base interactions energy: -502.611 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.409 local terms energy: -218.982070 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -890.105025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.105025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.705025 (E_RNA) where: Base-Base interactions energy: -481.640 where: short stacking energy: -193.194 Base-Backbone interact. energy: 0.061 local terms energy: -223.126295 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -793.597567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.597567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.797567 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -164.916 Base-Backbone interact. energy: -2.223 local terms energy: -194.639595 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1134.911756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.911756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.911756 (E_RNA) where: Base-Base interactions energy: -659.807 where: short stacking energy: -287.953 Base-Backbone interact. energy: -0.768 local terms energy: -312.337414 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -49.447 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1124.145670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.145670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.945670 (E_RNA) where: Base-Base interactions energy: -632.386 where: short stacking energy: -272.456 Base-Backbone interact. energy: -0.672 local terms energy: -303.887294 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -84.790 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1092.123763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.123763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.123763 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -257.984 Base-Backbone interact. energy: -1.809 local terms energy: -280.115692 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1048.145281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.145281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.745281 (E_RNA) where: Base-Base interactions energy: -596.693 where: short stacking energy: -264.373 Base-Backbone interact. energy: 0.654 local terms energy: -266.706442 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -996.201354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.201354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.001354 (E_RNA) where: Base-Base interactions energy: -568.135 where: short stacking energy: -250.763 Base-Backbone interact. energy: -0.069 local terms energy: -240.797559 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -967.847720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.847720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.647720 (E_RNA) where: Base-Base interactions energy: -528.266 where: short stacking energy: -207.347 Base-Backbone interact. energy: -0.322 local terms energy: -252.058895 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -968.523847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.523847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.723847 (E_RNA) where: Base-Base interactions energy: -555.016 where: short stacking energy: -209.647 Base-Backbone interact. energy: 1.199 local terms energy: -241.907428 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -901.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.545287 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -177.023 Base-Backbone interact. energy: -1.479 local terms energy: -225.022756 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -913.565603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.565603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.765603 (E_RNA) where: Base-Base interactions energy: -514.965 where: short stacking energy: -194.171 Base-Backbone interact. energy: -2.532 local terms energy: -214.268646 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -779.206959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.806959 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -164.397 Base-Backbone interact. energy: -1.411 local terms energy: -200.864676 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1127.000780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.000780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.600780 (E_RNA) where: Base-Base interactions energy: -633.105 where: short stacking energy: -288.792 Base-Backbone interact. energy: -1.845 local terms energy: -306.651179 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -65.422 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: -185.400 (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: 52 Temperature: 0.950000 Total energy: -1114.375533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.375533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.575533 (E_RNA) where: Base-Base interactions energy: -645.290 where: short stacking energy: -274.698 Base-Backbone interact. energy: -0.320 local terms energy: -304.965340 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -89.286 Dist. restrs. and SS energy: -163.800 (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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1063.566051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.566051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.966051 (E_RNA) where: Base-Base interactions energy: -615.579 where: short stacking energy: -241.530 Base-Backbone interact. energy: -1.234 local terms energy: -263.153008 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1058.650864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.650864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.250864 (E_RNA) where: Base-Base interactions energy: -595.960 where: short stacking energy: -255.034 Base-Backbone interact. energy: 0.305 local terms energy: -277.596399 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: -185.400 (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: 52 Temperature: 1.100000 Total energy: -993.686234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.686234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.486234 (E_RNA) where: Base-Base interactions energy: -571.093 where: short stacking energy: -234.442 Base-Backbone interact. energy: 0.721 local terms energy: -236.114969 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -969.494832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.494832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.894832 (E_RNA) where: Base-Base interactions energy: -535.179 where: short stacking energy: -209.115 Base-Backbone interact. energy: -0.303 local terms energy: -250.412967 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: -183.600 (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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -961.804682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.804682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.004682 (E_RNA) where: Base-Base interactions energy: -554.427 where: short stacking energy: -209.860 Base-Backbone interact. energy: -0.967 local terms energy: -233.610222 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -925.789039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.389039 (E_RNA) where: Base-Base interactions energy: -507.015 where: short stacking energy: -192.660 Base-Backbone interact. energy: -0.814 local terms energy: -232.560194 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -909.348091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.348091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148091 (E_RNA) where: Base-Base interactions energy: -505.232 where: short stacking energy: -185.157 Base-Backbone interact. energy: -2.707 local terms energy: -223.209041 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -818.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.257667 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.038 local terms energy: -199.194966 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1118.366461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.366461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.166461 (E_RNA) where: Base-Base interactions energy: -631.463 where: short stacking energy: -270.069 Base-Backbone interact. energy: 0.227 local terms energy: -299.930967 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1126.371769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.371769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.771769 (E_RNA) where: Base-Base interactions energy: -658.032 where: short stacking energy: -293.563 Base-Backbone interact. energy: -0.827 local terms energy: -301.912609 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -87.040 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1042.860232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.860232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.260232 (E_RNA) where: Base-Base interactions energy: -591.779 where: short stacking energy: -257.262 Base-Backbone interact. energy: -0.404 local terms energy: -267.076951 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1020.790170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.790170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.390170 (E_RNA) where: Base-Base interactions energy: -574.844 where: short stacking energy: -228.331 Base-Backbone interact. energy: 1.288 local terms energy: -261.833759 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1031.524948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.524948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.924948 (E_RNA) where: Base-Base interactions energy: -588.919 where: short stacking energy: -242.823 Base-Backbone interact. energy: -0.661 local terms energy: -258.345001 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -984.650040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.650040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.450040 (E_RNA) where: Base-Base interactions energy: -547.069 where: short stacking energy: -224.014 Base-Backbone interact. energy: -0.567 local terms energy: -249.814090 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -997.194019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.194019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.394019 (E_RNA) where: Base-Base interactions energy: -575.401 where: short stacking energy: -221.038 Base-Backbone interact. energy: 1.525 local terms energy: -250.518398 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -906.580386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.580386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.380386 (E_RNA) where: Base-Base interactions energy: -512.206 where: short stacking energy: -208.212 Base-Backbone interact. energy: -0.104 local terms energy: -207.070003 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -925.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.523210 (E_RNA) where: Base-Base interactions energy: -515.859 where: short stacking energy: -211.033 Base-Backbone interact. energy: -0.974 local terms energy: -228.690628 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -792.603993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.603993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.803993 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -170.855 Base-Backbone interact. energy: 3.655 local terms energy: -198.387076 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1135.790673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.790673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.190673 (E_RNA) where: Base-Base interactions energy: -654.146 where: short stacking energy: -283.208 Base-Backbone interact. energy: -1.295 local terms energy: -314.749970 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1107.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.696862 (E_RNA) where: Base-Base interactions energy: -628.106 where: short stacking energy: -257.152 Base-Backbone interact. energy: -0.760 local terms energy: -291.830909 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1041.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.768985 (E_RNA) where: Base-Base interactions energy: -599.487 where: short stacking energy: -249.426 Base-Backbone interact. energy: -1.236 local terms energy: -259.045979 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1014.816743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.816743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.616743 (E_RNA) where: Base-Base interactions energy: -582.489 where: short stacking energy: -240.769 Base-Backbone interact. energy: -0.979 local terms energy: -244.148202 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: -187.200 (S_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: 54 Temperature: 1.100000 Total energy: -1020.838894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.838894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.438894 (E_RNA) where: Base-Base interactions energy: -584.941 where: short stacking energy: -246.467 Base-Backbone interact. energy: -0.416 local terms energy: -250.081415 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -62.247 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -976.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.506933 (E_RNA) where: Base-Base interactions energy: -551.737 where: short stacking energy: -222.583 Base-Backbone interact. energy: 2.262 local terms energy: -247.032323 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1011.837277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.837277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.437277 (E_RNA) where: Base-Base interactions energy: -599.420 where: short stacking energy: -234.859 Base-Backbone interact. energy: 2.711 local terms energy: -238.728704 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -928.081778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.081778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.081778 (E_RNA) where: Base-Base interactions energy: -522.147 where: short stacking energy: -207.895 Base-Backbone interact. energy: -0.724 local terms energy: -225.210559 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -911.668305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.668305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.268305 (E_RNA) where: Base-Base interactions energy: -509.425 where: short stacking energy: -201.262 Base-Backbone interact. energy: -2.024 local terms energy: -214.820047 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -827.747867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.747867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.747867 (E_RNA) where: Base-Base interactions energy: -471.849 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.679 local terms energy: -184.220092 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1145.143628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.143628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.143628 (E_RNA) where: Base-Base interactions energy: -674.851 where: short stacking energy: -293.804 Base-Backbone interact. energy: -0.867 local terms energy: -307.426218 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -87.947 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1102.381399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.381399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.181399 (E_RNA) where: Base-Base interactions energy: -631.292 where: short stacking energy: -266.625 Base-Backbone interact. energy: -0.471 local terms energy: -283.418599 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1030.560568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.560568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.360568 (E_RNA) where: Base-Base interactions energy: -582.848 where: short stacking energy: -232.538 Base-Backbone interact. energy: -1.238 local terms energy: -259.273896 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1049.599358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.599358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.399358 (E_RNA) where: Base-Base interactions energy: -591.387 where: short stacking energy: -251.645 Base-Backbone interact. energy: -0.205 local terms energy: -270.808105 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1010.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.742104 (E_RNA) where: Base-Base interactions energy: -582.916 where: short stacking energy: -245.308 Base-Backbone interact. energy: 0.226 local terms energy: -246.052568 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: -181.800 (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: 55 Temperature: 1.150000 Total energy: -1018.048698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.048698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.648698 (E_RNA) where: Base-Base interactions energy: -585.322 where: short stacking energy: -231.942 Base-Backbone interact. energy: -0.381 local terms energy: -255.945845 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -973.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.483881 (E_RNA) where: Base-Base interactions energy: -547.848 where: short stacking energy: -222.116 Base-Backbone interact. energy: 0.942 local terms energy: -242.577934 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -928.355444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.355444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.355444 (E_RNA) where: Base-Base interactions energy: -527.680 where: short stacking energy: -199.523 Base-Backbone interact. energy: 0.009 local terms energy: -220.684988 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -907.152545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.952545 (E_RNA) where: Base-Base interactions energy: -487.110 where: short stacking energy: -178.910 Base-Backbone interact. energy: 0.884 local terms energy: -233.726945 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -839.076668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.076668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476668 (E_RNA) where: Base-Base interactions energy: -460.370 where: short stacking energy: -184.721 Base-Backbone interact. energy: -1.345 local terms energy: -211.761931 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1148.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.290383 (E_RNA) where: Base-Base interactions energy: -679.390 where: short stacking energy: -290.558 Base-Backbone interact. energy: -1.565 local terms energy: -302.335233 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1106.096018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.696018 (E_RNA) where: Base-Base interactions energy: -635.359 where: short stacking energy: -265.051 Base-Backbone interact. energy: -1.397 local terms energy: -283.939443 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1098.754490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.754490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.354490 (E_RNA) where: Base-Base interactions energy: -615.272 where: short stacking energy: -250.935 Base-Backbone interact. energy: -0.114 local terms energy: -297.968755 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -65.999 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: -185.400 (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: 56 Temperature: 1.050000 Total energy: -1053.424559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.424559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.824559 (E_RNA) where: Base-Base interactions energy: -603.428 where: short stacking energy: -252.681 Base-Backbone interact. energy: -0.667 local terms energy: -265.729652 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1035.265258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.265258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.865258 (E_RNA) where: Base-Base interactions energy: -601.235 where: short stacking energy: -238.947 Base-Backbone interact. energy: 2.843 local terms energy: -260.473305 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -176.400 (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: 56 Temperature: 1.150000 Total energy: -982.510840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.510840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.310840 (E_RNA) where: Base-Base interactions energy: -544.567 where: short stacking energy: -211.386 Base-Backbone interact. energy: 0.515 local terms energy: -251.258279 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -963.299392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.299392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.099392 (E_RNA) where: Base-Base interactions energy: -542.135 where: short stacking energy: -219.438 Base-Backbone interact. energy: 1.073 local terms energy: -244.037071 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -930.235205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.235205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.835205 (E_RNA) where: Base-Base interactions energy: -511.124 where: short stacking energy: -206.578 Base-Backbone interact. energy: -3.373 local terms energy: -230.338680 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -937.926172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.926172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.326172 (E_RNA) where: Base-Base interactions energy: -514.161 where: short stacking energy: -211.312 Base-Backbone interact. energy: -0.127 local terms energy: -240.037682 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -835.898775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.898775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.698775 (E_RNA) where: Base-Base interactions energy: -460.062 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.518 local terms energy: -188.118790 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1141.468641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.468641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.868641 (E_RNA) where: Base-Base interactions energy: -673.210 where: short stacking energy: -304.690 Base-Backbone interact. energy: -0.538 local terms energy: -302.120688 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1113.482791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.482791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.082791 (E_RNA) where: Base-Base interactions energy: -647.564 where: short stacking energy: -274.634 Base-Backbone interact. energy: -0.438 local terms energy: -280.080762 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1088.265973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.265973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.065973 (E_RNA) where: Base-Base interactions energy: -623.624 where: short stacking energy: -258.108 Base-Backbone interact. energy: -0.625 local terms energy: -276.816601 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: -187.200 (S_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: 57 Temperature: 1.050000 Total energy: -1058.393958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.193958 (E_RNA) where: Base-Base interactions energy: -603.648 where: short stacking energy: -248.759 Base-Backbone interact. energy: 0.014 local terms energy: -276.559698 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1031.680415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.680415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.280415 (E_RNA) where: Base-Base interactions energy: -586.070 where: short stacking energy: -238.359 Base-Backbone interact. energy: -2.311 local terms energy: -257.899043 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: -185.400 (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: 57 Temperature: 1.150000 Total energy: -958.369306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.369306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.769306 (E_RNA) where: Base-Base interactions energy: -519.060 where: short stacking energy: -197.653 Base-Backbone interact. energy: 0.034 local terms energy: -255.743028 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -958.939011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.939011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.939011 (E_RNA) where: Base-Base interactions energy: -546.179 where: short stacking energy: -207.671 Base-Backbone interact. energy: 1.216 local terms energy: -233.975328 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: -180.000 (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: 57 Temperature: 1.250000 Total energy: -939.613176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.413176 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -210.643 Base-Backbone interact. energy: 1.043 local terms energy: -216.372226 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -889.482068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.482068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.282068 (E_RNA) where: Base-Base interactions energy: -512.676 where: short stacking energy: -187.978 Base-Backbone interact. energy: 0.093 local terms energy: -198.698934 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -824.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.567003 (E_RNA) where: Base-Base interactions energy: -460.644 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.794 local terms energy: -196.129620 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1128.501719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.501719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.901719 (E_RNA) where: Base-Base interactions energy: -654.078 where: short stacking energy: -285.073 Base-Backbone interact. energy: -0.042 local terms energy: -290.781585 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1132.171639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.571639 (E_RNA) where: Base-Base interactions energy: -659.692 where: short stacking energy: -288.509 Base-Backbone interact. energy: -0.602 local terms energy: -306.277057 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -90.736 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1067.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.765074 (E_RNA) where: Base-Base interactions energy: -620.266 where: short stacking energy: -251.993 Base-Backbone interact. energy: -0.814 local terms energy: -275.684996 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: -171.000 (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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1056.604027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.604027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.204027 (E_RNA) where: Base-Base interactions energy: -600.889 where: short stacking energy: -246.236 Base-Backbone interact. energy: -1.089 local terms energy: -269.226219 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1014.837374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.837374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.037374 (E_RNA) where: Base-Base interactions energy: -578.197 where: short stacking energy: -239.482 Base-Backbone interact. energy: -0.679 local terms energy: -254.160965 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -987.692310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.692310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.492310 (E_RNA) where: Base-Base interactions energy: -539.267 where: short stacking energy: -210.632 Base-Backbone interact. energy: 0.925 local terms energy: -262.150212 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -960.309035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.309035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.709035 (E_RNA) where: Base-Base interactions energy: -539.831 where: short stacking energy: -209.779 Base-Backbone interact. energy: 2.535 local terms energy: -239.412914 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -929.783204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.783204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.383204 (E_RNA) where: Base-Base interactions energy: -526.827 where: short stacking energy: -198.988 Base-Backbone interact. energy: -0.563 local terms energy: -216.993199 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -909.135996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.135996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.735996 (E_RNA) where: Base-Base interactions energy: -506.678 where: short stacking energy: -195.318 Base-Backbone interact. energy: -0.866 local terms energy: -216.191382 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -844.025237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.025237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.225237 (E_RNA) where: Base-Base interactions energy: -473.965 where: short stacking energy: -196.461 Base-Backbone interact. energy: 0.651 local terms energy: -206.911109 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1129.756620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.756620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.356620 (E_RNA) where: Base-Base interactions energy: -643.429 where: short stacking energy: -285.329 Base-Backbone interact. energy: 0.095 local terms energy: -301.022115 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -74.518 Dist. restrs. and SS energy: -185.400 (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: 59 Temperature: 0.950000 Total energy: -1162.703148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.703148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.103148 (E_RNA) where: Base-Base interactions energy: -674.418 where: short stacking energy: -300.778 Base-Backbone interact. energy: 2.548 local terms energy: -325.233452 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -94.954 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1077.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.390779 (E_RNA) where: Base-Base interactions energy: -626.821 where: short stacking energy: -246.571 Base-Backbone interact. energy: -0.360 local terms energy: -274.209617 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1060.775385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.775385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.375385 (E_RNA) where: Base-Base interactions energy: -620.980 where: short stacking energy: -261.946 Base-Backbone interact. energy: -0.098 local terms energy: -263.296832 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -76.295 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1011.867272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.867272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.467272 (E_RNA) where: Base-Base interactions energy: -572.461 where: short stacking energy: -218.232 Base-Backbone interact. energy: 0.076 local terms energy: -254.082443 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -989.453885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.453885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.853885 (E_RNA) where: Base-Base interactions energy: -571.452 where: short stacking energy: -218.044 Base-Backbone interact. energy: -1.597 local terms energy: -232.804476 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -958.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.857879 (E_RNA) where: Base-Base interactions energy: -541.299 where: short stacking energy: -208.392 Base-Backbone interact. energy: 0.539 local terms energy: -232.097729 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -938.541110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.541110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.941110 (E_RNA) where: Base-Base interactions energy: -515.313 where: short stacking energy: -204.566 Base-Backbone interact. energy: -1.029 local terms energy: -238.599327 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -893.830047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.830047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.430047 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -189.921 Base-Backbone interact. energy: 1.619 local terms energy: -233.786747 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -863.374365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.374365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.374365 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -176.015 Base-Backbone interact. energy: 1.980 local terms energy: -214.473314 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1170.955205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.955205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.155205 (E_RNA) where: Base-Base interactions energy: -679.869 where: short stacking energy: -299.235 Base-Backbone interact. energy: 0.270 local terms energy: -327.555368 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -91.802 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1101.030673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.030673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.630673 (E_RNA) where: Base-Base interactions energy: -615.575 where: short stacking energy: -270.554 Base-Backbone interact. energy: 0.340 local terms energy: -300.395731 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -78.091 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1099.377074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.377074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.577074 (E_RNA) where: Base-Base interactions energy: -629.931 where: short stacking energy: -263.868 Base-Backbone interact. energy: -1.500 local terms energy: -286.145959 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1043.730058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.730058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.930058 (E_RNA) where: Base-Base interactions energy: -598.909 where: short stacking energy: -240.705 Base-Backbone interact. energy: 0.811 local terms energy: -272.831857 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -991.090578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.090578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.690578 (E_RNA) where: Base-Base interactions energy: -548.159 where: short stacking energy: -227.763 Base-Backbone interact. energy: -1.222 local terms energy: -256.309960 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: -185.400 (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: 60 Temperature: 1.150000 Total energy: -976.862704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.862704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.262704 (E_RNA) where: Base-Base interactions energy: -567.277 where: short stacking energy: -241.961 Base-Backbone interact. energy: -1.146 local terms energy: -224.839709 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -944.377886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.377886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.577886 (E_RNA) where: Base-Base interactions energy: -535.862 where: short stacking energy: -210.993 Base-Backbone interact. energy: 1.533 local terms energy: -228.248628 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -924.989050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.989050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.389050 (E_RNA) where: Base-Base interactions energy: -518.316 where: short stacking energy: -202.060 Base-Backbone interact. energy: 1.387 local terms energy: -233.459542 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -907.232540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.232540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.232540 (E_RNA) where: Base-Base interactions energy: -515.495 where: short stacking energy: -214.303 Base-Backbone interact. energy: -0.147 local terms energy: -211.590194 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -877.444790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.444790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.244790 (E_RNA) where: Base-Base interactions energy: -493.209 where: short stacking energy: -182.081 Base-Backbone interact. energy: 1.236 local terms energy: -198.272094 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1147.692296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.692296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.692296 (E_RNA) where: Base-Base interactions energy: -678.817 where: short stacking energy: -293.065 Base-Backbone interact. energy: -0.446 local terms energy: -306.429639 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -88.611 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1112.336132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.336132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.136132 (E_RNA) where: Base-Base interactions energy: -649.917 where: short stacking energy: -275.669 Base-Backbone interact. energy: -0.479 local terms energy: -274.740521 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1099.586473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.586473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.186473 (E_RNA) where: Base-Base interactions energy: -625.348 where: short stacking energy: -269.342 Base-Backbone interact. energy: -0.291 local terms energy: -288.547115 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1058.122559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.122559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.722559 (E_RNA) where: Base-Base interactions energy: -626.748 where: short stacking energy: -258.338 Base-Backbone interact. energy: -0.876 local terms energy: -254.099427 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: -176.400 (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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1012.697348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.697348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.097348 (E_RNA) where: Base-Base interactions energy: -569.419 where: short stacking energy: -230.188 Base-Backbone interact. energy: -0.761 local terms energy: -258.916570 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -972.883946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.883946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.883946 (E_RNA) where: Base-Base interactions energy: -548.775 where: short stacking energy: -226.242 Base-Backbone interact. energy: -1.317 local terms energy: -242.792551 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -937.638472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.638472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.238472 (E_RNA) where: Base-Base interactions energy: -525.789 where: short stacking energy: -209.450 Base-Backbone interact. energy: -1.663 local terms energy: -224.787296 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -940.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.263028 (E_RNA) where: Base-Base interactions energy: -531.106 where: short stacking energy: -210.624 Base-Backbone interact. energy: 1.446 local terms energy: -228.603307 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -894.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.726072 (E_RNA) where: Base-Base interactions energy: -493.908 where: short stacking energy: -187.409 Base-Backbone interact. energy: 3.248 local terms energy: -222.065945 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -872.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.492780 (E_RNA) where: Base-Base interactions energy: -480.443 where: short stacking energy: -184.727 Base-Backbone interact. energy: 1.154 local terms energy: -208.203006 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1150.961480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.961480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.161480 (E_RNA) where: Base-Base interactions energy: -675.209 where: short stacking energy: -296.120 Base-Backbone interact. energy: -0.902 local terms energy: -311.051073 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1082.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.926991 (E_RNA) where: Base-Base interactions energy: -607.140 where: short stacking energy: -243.531 Base-Backbone interact. energy: 0.131 local terms energy: -289.917742 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1092.846267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.846267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.446267 (E_RNA) where: Base-Base interactions energy: -634.647 where: short stacking energy: -272.246 Base-Backbone interact. energy: -0.193 local terms energy: -272.606639 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1087.589670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.589670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.189670 (E_RNA) where: Base-Base interactions energy: -624.481 where: short stacking energy: -260.801 Base-Backbone interact. energy: 0.814 local terms energy: -287.523347 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: -176.400 (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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1041.900341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.900341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.500341 (E_RNA) where: Base-Base interactions energy: -605.331 where: short stacking energy: -226.688 Base-Backbone interact. energy: 0.642 local terms energy: -251.811206 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: -185.400 (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: 62 Temperature: 1.150000 Total energy: -988.830564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.830564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.830564 (E_RNA) where: Base-Base interactions energy: -566.770 where: short stacking energy: -229.849 Base-Backbone interact. energy: -0.086 local terms energy: -241.974912 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: -180.000 (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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -943.347495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.347495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.347495 (E_RNA) where: Base-Base interactions energy: -529.027 where: short stacking energy: -210.482 Base-Backbone interact. energy: 2.678 local terms energy: -236.997976 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -914.561453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.561453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.161453 (E_RNA) where: Base-Base interactions energy: -521.638 where: short stacking energy: -204.491 Base-Backbone interact. energy: 0.207 local terms energy: -207.729920 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -879.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.027687 (E_RNA) where: Base-Base interactions energy: -497.610 where: short stacking energy: -181.613 Base-Backbone interact. energy: -1.771 local terms energy: -196.645964 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -927.671480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.671480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.471480 (E_RNA) where: Base-Base interactions energy: -520.280 where: short stacking energy: -198.585 Base-Backbone interact. energy: -1.389 local terms energy: -227.802586 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1147.071589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.071589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.071589 (E_RNA) where: Base-Base interactions energy: -677.830 where: short stacking energy: -294.522 Base-Backbone interact. energy: 0.450 local terms energy: -307.691945 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -95.664 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1091.137723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.137723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.937723 (E_RNA) where: Base-Base interactions energy: -610.227 where: short stacking energy: -262.737 Base-Backbone interact. energy: 0.346 local terms energy: -294.056346 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -67.135 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1079.410869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.410869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.610869 (E_RNA) where: Base-Base interactions energy: -627.049 where: short stacking energy: -249.422 Base-Backbone interact. energy: 0.042 local terms energy: -270.603347 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1067.106888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.106888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.906888 (E_RNA) where: Base-Base interactions energy: -643.325 where: short stacking energy: -257.511 Base-Backbone interact. energy: 1.082 local terms energy: -246.663799 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1041.667012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.667012 (E_RNA) where: Base-Base interactions energy: -622.377 where: short stacking energy: -250.316 Base-Backbone interact. energy: -0.122 local terms energy: -239.167415 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -972.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.444549 (E_RNA) where: Base-Base interactions energy: -539.657 where: short stacking energy: -213.293 Base-Backbone interact. energy: -1.603 local terms energy: -247.184578 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -944.834212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.834212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.434212 (E_RNA) where: Base-Base interactions energy: -536.120 where: short stacking energy: -201.298 Base-Backbone interact. energy: -0.540 local terms energy: -222.774388 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -894.890727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.890727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.090727 (E_RNA) where: Base-Base interactions energy: -506.840 where: short stacking energy: -194.316 Base-Backbone interact. energy: 1.123 local terms energy: -207.374448 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -909.165879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.165879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.565879 (E_RNA) where: Base-Base interactions energy: -503.424 where: short stacking energy: -183.907 Base-Backbone interact. energy: -0.919 local terms energy: -221.222365 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -869.235856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.235856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635856 (E_RNA) where: Base-Base interactions energy: -476.976 where: short stacking energy: -188.917 Base-Backbone interact. energy: -0.221 local terms energy: -208.438471 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1151.858695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.858695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.058695 (E_RNA) where: Base-Base interactions energy: -657.744 where: short stacking energy: -283.815 Base-Backbone interact. energy: -0.644 local terms energy: -329.670321 where: bonds (distance) C4'-P energy: -61.880 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -89.005 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1092.558099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.558099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.158099 (E_RNA) where: Base-Base interactions energy: -599.925 where: short stacking energy: -261.045 Base-Backbone interact. energy: -1.162 local terms energy: -306.071668 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1067.055318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.055318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.055318 (E_RNA) where: Base-Base interactions energy: -626.730 where: short stacking energy: -242.244 Base-Backbone interact. energy: -0.049 local terms energy: -260.276508 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1070.433161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.433161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.033161 (E_RNA) where: Base-Base interactions energy: -605.559 where: short stacking energy: -261.588 Base-Backbone interact. energy: -0.830 local terms energy: -278.644302 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1009.316211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.316211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.716211 (E_RNA) where: Base-Base interactions energy: -557.638 where: short stacking energy: -216.188 Base-Backbone interact. energy: -1.171 local terms energy: -266.907403 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1001.184775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.184775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.984775 (E_RNA) where: Base-Base interactions energy: -577.412 where: short stacking energy: -241.811 Base-Backbone interact. energy: 0.677 local terms energy: -237.249228 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -910.903014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.903014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.103014 (E_RNA) where: Base-Base interactions energy: -513.254 where: short stacking energy: -203.706 Base-Backbone interact. energy: -1.741 local terms energy: -214.108078 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -938.301828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.301828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.901828 (E_RNA) where: Base-Base interactions energy: -515.522 where: short stacking energy: -208.160 Base-Backbone interact. energy: -1.448 local terms energy: -235.931724 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -903.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.261493 (E_RNA) where: Base-Base interactions energy: -513.597 where: short stacking energy: -192.982 Base-Backbone interact. energy: 0.736 local terms energy: -212.400931 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -904.734630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.734630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.134630 (E_RNA) where: Base-Base interactions energy: -517.103 where: short stacking energy: -201.024 Base-Backbone interact. energy: 1.539 local terms energy: -205.570287 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1141.083659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.083659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.483659 (E_RNA) where: Base-Base interactions energy: -679.677 where: short stacking energy: -297.622 Base-Backbone interact. energy: -0.771 local terms energy: -295.035257 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -89.976 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1101.025143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.025143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.625143 (E_RNA) where: Base-Base interactions energy: -643.480 where: short stacking energy: -249.824 Base-Backbone interact. energy: -1.479 local terms energy: -279.666280 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1089.260504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.260504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.060504 (E_RNA) where: Base-Base interactions energy: -618.231 where: short stacking energy: -261.685 Base-Backbone interact. energy: -0.247 local terms energy: -283.581900 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1034.425982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.425982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.225982 (E_RNA) where: Base-Base interactions energy: -585.655 where: short stacking energy: -250.878 Base-Backbone interact. energy: -0.351 local terms energy: -261.219238 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1012.799221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.799221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.399221 (E_RNA) where: Base-Base interactions energy: -575.521 where: short stacking energy: -220.818 Base-Backbone interact. energy: -0.273 local terms energy: -260.604716 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: -176.400 (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: 65 Temperature: 1.150000 Total energy: -968.270906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.270906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.070906 (E_RNA) where: Base-Base interactions energy: -550.051 where: short stacking energy: -219.422 Base-Backbone interact. energy: 0.545 local terms energy: -240.565079 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -910.711733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.711733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.311733 (E_RNA) where: Base-Base interactions energy: -500.674 where: short stacking energy: -186.163 Base-Backbone interact. energy: -1.265 local terms energy: -223.372618 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -923.939410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.939410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.939410 (E_RNA) where: Base-Base interactions energy: -509.488 where: short stacking energy: -209.991 Base-Backbone interact. energy: -2.837 local terms energy: -231.614835 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -882.443858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.443858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.443858 (E_RNA) where: Base-Base interactions energy: -486.967 where: short stacking energy: -192.230 Base-Backbone interact. energy: -1.730 local terms energy: -213.747135 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -872.430642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.430642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.230642 (E_RNA) where: Base-Base interactions energy: -485.257 where: short stacking energy: -181.745 Base-Backbone interact. energy: 0.185 local terms energy: -209.158974 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1144.771362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.771362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.171362 (E_RNA) where: Base-Base interactions energy: -663.764 where: short stacking energy: -302.767 Base-Backbone interact. energy: -0.756 local terms energy: -314.650450 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -88.748 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1081.092743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.092743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.092743 (E_RNA) where: Base-Base interactions energy: -643.512 where: short stacking energy: -259.291 Base-Backbone interact. energy: -0.327 local terms energy: -257.253707 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: -180.000 (S_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: 66 Temperature: 1.000000 Total energy: -1069.247750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.247750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.847750 (E_RNA) where: Base-Base interactions energy: -623.156 where: short stacking energy: -256.526 Base-Backbone interact. energy: -0.341 local terms energy: -260.350666 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1064.855664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.855664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.455664 (E_RNA) where: Base-Base interactions energy: -596.958 where: short stacking energy: -237.741 Base-Backbone interact. energy: 2.070 local terms energy: -284.567993 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1015.859742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.859742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.259742 (E_RNA) where: Base-Base interactions energy: -578.314 where: short stacking energy: -228.935 Base-Backbone interact. energy: 2.672 local terms energy: -256.617359 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -974.207276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.207276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.207276 (E_RNA) where: Base-Base interactions energy: -568.599 where: short stacking energy: -221.679 Base-Backbone interact. energy: -2.359 local terms energy: -223.249051 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -962.951836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.951836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.351836 (E_RNA) where: Base-Base interactions energy: -536.425 where: short stacking energy: -212.466 Base-Backbone interact. energy: -0.549 local terms energy: -251.377650 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -896.637526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.637526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.037526 (E_RNA) where: Base-Base interactions energy: -499.373 where: short stacking energy: -200.620 Base-Backbone interact. energy: -1.788 local terms energy: -211.875749 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -893.896070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.896070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.096070 (E_RNA) where: Base-Base interactions energy: -496.118 where: short stacking energy: -183.554 Base-Backbone interact. energy: -2.413 local terms energy: -213.564821 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -890.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.513257 (E_RNA) where: Base-Base interactions energy: -498.192 where: short stacking energy: -203.400 Base-Backbone interact. energy: 0.645 local terms energy: -210.966334 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1145.431168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.431168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.831168 (E_RNA) where: Base-Base interactions energy: -672.069 where: short stacking energy: -302.226 Base-Backbone interact. energy: -0.838 local terms energy: -306.924294 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -88.152 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1088.616083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.616083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.016083 (E_RNA) where: Base-Base interactions energy: -632.650 where: short stacking energy: -259.923 Base-Backbone interact. energy: -0.030 local terms energy: -272.336560 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1063.357420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.357420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.157420 (E_RNA) where: Base-Base interactions energy: -624.302 where: short stacking energy: -265.653 Base-Backbone interact. energy: -0.752 local terms energy: -260.103087 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1079.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.356125 (E_RNA) where: Base-Base interactions energy: -604.249 where: short stacking energy: -250.096 Base-Backbone interact. energy: -0.470 local terms energy: -287.637772 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1018.547829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.547829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.147829 (E_RNA) where: Base-Base interactions energy: -574.317 where: short stacking energy: -236.262 Base-Backbone interact. energy: 1.917 local terms energy: -260.747187 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: -185.400 (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: 67 Temperature: 1.150000 Total energy: -996.387126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.387126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.987126 (E_RNA) where: Base-Base interactions energy: -557.672 where: short stacking energy: -227.069 Base-Backbone interact. energy: -1.669 local terms energy: -251.646064 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -943.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.534540 (E_RNA) where: Base-Base interactions energy: -545.944 where: short stacking energy: -203.675 Base-Backbone interact. energy: 2.609 local terms energy: -216.199537 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -942.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.647461 (E_RNA) where: Base-Base interactions energy: -517.132 where: short stacking energy: -200.704 Base-Backbone interact. energy: -0.395 local terms energy: -239.120084 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -876.171295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.171295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.371295 (E_RNA) where: Base-Base interactions energy: -487.410 where: short stacking energy: -192.997 Base-Backbone interact. energy: 0.113 local terms energy: -216.075117 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -899.790815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.790815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.190815 (E_RNA) where: Base-Base interactions energy: -531.409 where: short stacking energy: -211.935 Base-Backbone interact. energy: 1.490 local terms energy: -186.271073 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1143.998058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.998058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.198058 (E_RNA) where: Base-Base interactions energy: -659.128 where: short stacking energy: -294.030 Base-Backbone interact. energy: -1.413 local terms energy: -319.656930 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -91.474 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1079.772877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.772877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.172877 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -254.518 Base-Backbone interact. energy: -1.790 local terms energy: -290.882358 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1074.237525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.237525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.237525 (E_RNA) where: Base-Base interactions energy: -622.606 where: short stacking energy: -246.807 Base-Backbone interact. energy: 4.554 local terms energy: -276.185620 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1060.906282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.906282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.506282 (E_RNA) where: Base-Base interactions energy: -598.847 where: short stacking energy: -240.400 Base-Backbone interact. energy: -1.549 local terms energy: -275.110444 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1038.409422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.409422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.009422 (E_RNA) where: Base-Base interactions energy: -575.295 where: short stacking energy: -227.049 Base-Backbone interact. energy: -1.081 local terms energy: -276.632998 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: -185.400 (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: 68 Temperature: 1.150000 Total energy: -980.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.232748 (E_RNA) where: Base-Base interactions energy: -542.215 where: short stacking energy: -212.940 Base-Backbone interact. energy: -0.754 local terms energy: -252.263819 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -936.232371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.232371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.832371 (E_RNA) where: Base-Base interactions energy: -522.713 where: short stacking energy: -210.912 Base-Backbone interact. energy: 0.162 local terms energy: -228.281235 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -914.763234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.763234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.363234 (E_RNA) where: Base-Base interactions energy: -500.799 where: short stacking energy: -208.917 Base-Backbone interact. energy: 0.078 local terms energy: -237.642619 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -916.880856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.880856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.480856 (E_RNA) where: Base-Base interactions energy: -508.824 where: short stacking energy: -214.557 Base-Backbone interact. energy: 0.672 local terms energy: -223.328969 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -868.139769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.139769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.339769 (E_RNA) where: Base-Base interactions energy: -488.859 where: short stacking energy: -180.711 Base-Backbone interact. energy: 0.602 local terms energy: -198.082002 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1162.497619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.497619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.697619 (E_RNA) where: Base-Base interactions energy: -685.851 where: short stacking energy: -303.269 Base-Backbone interact. energy: 0.069 local terms energy: -312.916320 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1099.001662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.001662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.801662 (E_RNA) where: Base-Base interactions energy: -635.322 where: short stacking energy: -258.392 Base-Backbone interact. energy: -0.320 local terms energy: -276.159699 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1071.458300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.458300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.258300 (E_RNA) where: Base-Base interactions energy: -616.216 where: short stacking energy: -252.503 Base-Backbone interact. energy: -0.553 local terms energy: -276.489015 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1086.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.191048 (E_RNA) where: Base-Base interactions energy: -623.571 where: short stacking energy: -269.118 Base-Backbone interact. energy: -0.573 local terms energy: -277.047362 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1019.659689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.659689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.459689 (E_RNA) where: Base-Base interactions energy: -575.767 where: short stacking energy: -228.081 Base-Backbone interact. energy: -0.320 local terms energy: -256.373474 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -972.865476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.865476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.265476 (E_RNA) where: Base-Base interactions energy: -532.342 where: short stacking energy: -226.611 Base-Backbone interact. energy: -1.550 local terms energy: -255.373372 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -931.681437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.681437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.081437 (E_RNA) where: Base-Base interactions energy: -525.846 where: short stacking energy: -189.189 Base-Backbone interact. energy: 3.455 local terms energy: -225.690166 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -895.280900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.280900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.480900 (E_RNA) where: Base-Base interactions energy: -512.630 where: short stacking energy: -193.027 Base-Backbone interact. energy: 4.914 local terms energy: -205.764913 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -936.657916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.657916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.057916 (E_RNA) where: Base-Base interactions energy: -518.324 where: short stacking energy: -215.801 Base-Backbone interact. energy: -0.737 local terms energy: -233.997092 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -884.649956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.649956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.849956 (E_RNA) where: Base-Base interactions energy: -505.305 where: short stacking energy: -182.078 Base-Backbone interact. energy: 3.648 local terms energy: -201.193075 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1128.490335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.490335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.090335 (E_RNA) where: Base-Base interactions energy: -659.982 where: short stacking energy: -279.784 Base-Backbone interact. energy: 1.684 local terms energy: -284.792135 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -185.400 (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: 70 Temperature: 0.950000 Total energy: -1141.261476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.261476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.461476 (E_RNA) where: Base-Base interactions energy: -667.249 where: short stacking energy: -284.810 Base-Backbone interact. energy: -1.778 local terms energy: -308.434287 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1083.550559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.550559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.350559 (E_RNA) where: Base-Base interactions energy: -615.741 where: short stacking energy: -265.929 Base-Backbone interact. energy: -0.438 local terms energy: -280.171802 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: -187.200 (S_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: 70 Temperature: 1.050000 Total energy: -1044.194875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.194875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.194875 (E_RNA) where: Base-Base interactions energy: -599.457 where: short stacking energy: -242.965 Base-Backbone interact. energy: -1.187 local terms energy: -263.550540 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1004.173425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.173425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.373425 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -229.651 Base-Backbone interact. energy: -2.217 local terms energy: -258.577729 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -975.477684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.477684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.877684 (E_RNA) where: Base-Base interactions energy: -547.936 where: short stacking energy: -223.981 Base-Backbone interact. energy: 2.440 local terms energy: -246.382117 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -948.951516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.951516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.351516 (E_RNA) where: Base-Base interactions energy: -517.082 where: short stacking energy: -204.646 Base-Backbone interact. energy: -0.717 local terms energy: -247.552438 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -908.887705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.887705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.687705 (E_RNA) where: Base-Base interactions energy: -509.086 where: short stacking energy: -185.478 Base-Backbone interact. energy: -1.458 local terms energy: -211.143972 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -923.877888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.877888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.477888 (E_RNA) where: Base-Base interactions energy: -515.836 where: short stacking energy: -205.521 Base-Backbone interact. energy: 4.817 local terms energy: -227.458358 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -929.663271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.663271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.863271 (E_RNA) where: Base-Base interactions energy: -512.351 where: short stacking energy: -188.234 Base-Backbone interact. energy: -0.680 local terms energy: -234.832400 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1129.671121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.671121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.471121 (E_RNA) where: Base-Base interactions energy: -639.060 where: short stacking energy: -271.245 Base-Backbone interact. energy: -1.754 local terms energy: -301.657246 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1122.927369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.927369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.927369 (E_RNA) where: Base-Base interactions energy: -657.236 where: short stacking energy: -290.493 Base-Backbone interact. energy: -0.311 local terms energy: -303.380646 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -93.083 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1088.484246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.484246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.084246 (E_RNA) where: Base-Base interactions energy: -619.251 where: short stacking energy: -258.512 Base-Backbone interact. energy: 2.868 local terms energy: -286.701051 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -66.570 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1054.366796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.366796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.766796 (E_RNA) where: Base-Base interactions energy: -611.644 where: short stacking energy: -240.587 Base-Backbone interact. energy: -0.205 local terms energy: -267.917373 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1009.546776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.346776 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -228.273 Base-Backbone interact. energy: -0.521 local terms energy: -265.069728 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1000.605943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.605943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.005943 (E_RNA) where: Base-Base interactions energy: -561.353 where: short stacking energy: -235.028 Base-Backbone interact. energy: 3.507 local terms energy: -259.159704 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -958.042407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.042407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.442407 (E_RNA) where: Base-Base interactions energy: -533.464 where: short stacking energy: -220.951 Base-Backbone interact. energy: -0.547 local terms energy: -240.431170 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -954.751148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.751148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.351148 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -217.469 Base-Backbone interact. energy: -1.093 local terms energy: -229.611777 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -891.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.774592 (E_RNA) where: Base-Base interactions energy: -503.935 where: short stacking energy: -190.239 Base-Backbone interact. energy: 3.091 local terms energy: -206.930227 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -925.259961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.259961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.059961 (E_RNA) where: Base-Base interactions energy: -503.331 where: short stacking energy: -197.557 Base-Backbone interact. energy: 0.055 local terms energy: -243.783454 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1140.256043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.256043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.056043 (E_RNA) where: Base-Base interactions energy: -655.721 where: short stacking energy: -275.347 Base-Backbone interact. energy: -1.491 local terms energy: -295.844616 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1128.678714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.678714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.678714 (E_RNA) where: Base-Base interactions energy: -662.254 where: short stacking energy: -294.095 Base-Backbone interact. energy: -0.250 local terms energy: -304.174937 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -90.335 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1094.048125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.048125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.848125 (E_RNA) where: Base-Base interactions energy: -621.782 where: short stacking energy: -264.383 Base-Backbone interact. energy: 0.249 local terms energy: -294.315047 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: -178.200 (S_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: 72 Temperature: 1.050000 Total energy: -1066.355618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.355618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.755618 (E_RNA) where: Base-Base interactions energy: -620.331 where: short stacking energy: -250.597 Base-Backbone interact. energy: 0.282 local terms energy: -271.706622 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1030.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.288173 (E_RNA) where: Base-Base interactions energy: -579.814 where: short stacking energy: -238.738 Base-Backbone interact. energy: -0.684 local terms energy: -269.790424 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1010.601008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.601008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.401008 (E_RNA) where: Base-Base interactions energy: -569.142 where: short stacking energy: -215.179 Base-Backbone interact. energy: -0.200 local terms energy: -254.059177 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -967.790067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.790067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.390067 (E_RNA) where: Base-Base interactions energy: -549.995 where: short stacking energy: -236.810 Base-Backbone interact. energy: -0.596 local terms energy: -231.799558 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -917.878909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.878909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.878909 (E_RNA) where: Base-Base interactions energy: -505.395 where: short stacking energy: -198.174 Base-Backbone interact. energy: -1.528 local terms energy: -230.956817 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -882.077118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.077118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.477118 (E_RNA) where: Base-Base interactions energy: -495.433 where: short stacking energy: -201.071 Base-Backbone interact. energy: -1.643 local terms energy: -201.401054 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -872.483238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.483238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.883238 (E_RNA) where: Base-Base interactions energy: -476.074 where: short stacking energy: -189.529 Base-Backbone interact. energy: -0.650 local terms energy: -212.158466 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1131.606029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.606029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.406029 (E_RNA) where: Base-Base interactions energy: -647.378 where: short stacking energy: -277.078 Base-Backbone interact. energy: -1.845 local terms energy: -295.183073 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -85.050 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1127.899012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.899012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.099012 (E_RNA) where: Base-Base interactions energy: -652.116 where: short stacking energy: -287.505 Base-Backbone interact. energy: -0.542 local terms energy: -311.440748 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -93.658 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1102.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.478905 (E_RNA) where: Base-Base interactions energy: -631.186 where: short stacking energy: -278.086 Base-Backbone interact. energy: 2.083 local terms energy: -288.376268 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -81.657 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1039.559942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.559942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.559942 (E_RNA) where: Base-Base interactions energy: -595.861 where: short stacking energy: -235.412 Base-Backbone interact. energy: -1.079 local terms energy: -262.619276 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -998.337592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.337592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.937592 (E_RNA) where: Base-Base interactions energy: -554.693 where: short stacking energy: -209.057 Base-Backbone interact. energy: -1.381 local terms energy: -256.863161 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1030.120561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.120561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.920561 (E_RNA) where: Base-Base interactions energy: -592.777 where: short stacking energy: -230.804 Base-Backbone interact. energy: 1.993 local terms energy: -252.136938 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -979.191710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.191710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.991710 (E_RNA) where: Base-Base interactions energy: -550.403 where: short stacking energy: -223.879 Base-Backbone interact. energy: -0.444 local terms energy: -241.144640 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -900.109600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.109600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.509600 (E_RNA) where: Base-Base interactions energy: -510.685 where: short stacking energy: -186.236 Base-Backbone interact. energy: 4.413 local terms energy: -210.238075 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -910.962018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.962018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.762018 (E_RNA) where: Base-Base interactions energy: -500.854 where: short stacking energy: -191.967 Base-Backbone interact. energy: -0.560 local terms energy: -222.347881 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -874.350878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.350878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.550878 (E_RNA) where: Base-Base interactions energy: -477.750 where: short stacking energy: -178.680 Base-Backbone interact. energy: -0.999 local terms energy: -222.801814 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1151.385104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.585104 (E_RNA) where: Base-Base interactions energy: -674.173 where: short stacking energy: -297.194 Base-Backbone interact. energy: -0.460 local terms energy: -312.952073 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -88.437 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1124.496323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.496323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.896323 (E_RNA) where: Base-Base interactions energy: -646.026 where: short stacking energy: -265.078 Base-Backbone interact. energy: -0.677 local terms energy: -294.192779 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1103.424738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.424738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.024738 (E_RNA) where: Base-Base interactions energy: -626.283 where: short stacking energy: -256.104 Base-Backbone interact. energy: 1.644 local terms energy: -293.385501 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -80.730 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1034.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.810117 (E_RNA) where: Base-Base interactions energy: -605.583 where: short stacking energy: -236.761 Base-Backbone interact. energy: 4.480 local terms energy: -260.706228 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1026.546727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.546727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.146727 (E_RNA) where: Base-Base interactions energy: -591.424 where: short stacking energy: -231.665 Base-Backbone interact. energy: -1.220 local terms energy: -248.502578 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: -185.400 (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: 74 Temperature: 1.150000 Total energy: -984.569653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.569653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.369653 (E_RNA) where: Base-Base interactions energy: -558.096 where: short stacking energy: -224.093 Base-Backbone interact. energy: 0.526 local terms energy: -239.799777 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -990.821993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.821993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.421993 (E_RNA) where: Base-Base interactions energy: -562.882 where: short stacking energy: -228.006 Base-Backbone interact. energy: -0.986 local terms energy: -241.553566 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -933.953827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.953827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.353827 (E_RNA) where: Base-Base interactions energy: -514.675 where: short stacking energy: -195.531 Base-Backbone interact. energy: 1.126 local terms energy: -236.804034 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -914.358321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.358321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.958321 (E_RNA) where: Base-Base interactions energy: -497.401 where: short stacking energy: -198.176 Base-Backbone interact. energy: -0.710 local terms energy: -230.847502 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -889.533012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.533012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.133012 (E_RNA) where: Base-Base interactions energy: -502.749 where: short stacking energy: -186.580 Base-Backbone interact. energy: 0.617 local terms energy: -202.000561 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1150.666628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.666628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.866628 (E_RNA) where: Base-Base interactions energy: -673.008 where: short stacking energy: -295.244 Base-Backbone interact. energy: 0.615 local terms energy: -314.473989 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -94.224 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1109.613996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.613996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.213996 (E_RNA) where: Base-Base interactions energy: -631.418 where: short stacking energy: -271.392 Base-Backbone interact. energy: -0.490 local terms energy: -292.305610 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1086.347172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.347172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.147172 (E_RNA) where: Base-Base interactions energy: -623.282 where: short stacking energy: -242.819 Base-Backbone interact. energy: -0.414 local terms energy: -275.451251 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -72.695 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1053.559247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.559247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.159247 (E_RNA) where: Base-Base interactions energy: -609.149 where: short stacking energy: -230.250 Base-Backbone interact. energy: 2.155 local terms energy: -261.164753 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1030.438985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.438985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.238985 (E_RNA) where: Base-Base interactions energy: -588.550 where: short stacking energy: -243.617 Base-Backbone interact. energy: -0.615 local terms energy: -263.074398 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -998.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.543383 (E_RNA) where: Base-Base interactions energy: -573.822 where: short stacking energy: -230.840 Base-Backbone interact. energy: 1.096 local terms energy: -245.817628 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -68.575 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -954.117364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.117364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.517364 (E_RNA) where: Base-Base interactions energy: -531.916 where: short stacking energy: -214.375 Base-Backbone interact. energy: 3.456 local terms energy: -242.057416 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -924.530448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.530448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.730448 (E_RNA) where: Base-Base interactions energy: -508.813 where: short stacking energy: -197.536 Base-Backbone interact. energy: -2.017 local terms energy: -231.900812 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -895.573225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.573225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.173225 (E_RNA) where: Base-Base interactions energy: -507.948 where: short stacking energy: -193.823 Base-Backbone interact. energy: 4.531 local terms energy: -206.756739 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -881.661579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.661579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.461579 (E_RNA) where: Base-Base interactions energy: -499.907 where: short stacking energy: -195.770 Base-Backbone interact. energy: -1.077 local terms energy: -202.477767 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1146.104732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.104732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.504732 (E_RNA) where: Base-Base interactions energy: -671.986 where: short stacking energy: -291.910 Base-Backbone interact. energy: -0.744 local terms energy: -307.774995 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -97.465 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1116.686154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.686154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.086154 (E_RNA) where: Base-Base interactions energy: -646.679 where: short stacking energy: -283.220 Base-Backbone interact. energy: -0.170 local terms energy: -286.237863 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -89.095 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1076.668397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.668397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.268397 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -238.795 Base-Backbone interact. energy: 0.174 local terms energy: -265.852155 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1061.228304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.228304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.828304 (E_RNA) where: Base-Base interactions energy: -592.351 where: short stacking energy: -242.795 Base-Backbone interact. energy: 0.339 local terms energy: -283.815879 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -75.436 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1043.876816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.876816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.676816 (E_RNA) where: Base-Base interactions energy: -625.239 where: short stacking energy: -244.989 Base-Backbone interact. energy: 0.511 local terms energy: -240.947922 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1019.324296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.324296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.124296 (E_RNA) where: Base-Base interactions energy: -580.105 where: short stacking energy: -244.403 Base-Backbone interact. energy: -1.108 local terms energy: -250.911978 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -975.665797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.665797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.065797 (E_RNA) where: Base-Base interactions energy: -544.316 where: short stacking energy: -218.181 Base-Backbone interact. energy: -0.608 local terms energy: -247.141102 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -945.621113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.621113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.821113 (E_RNA) where: Base-Base interactions energy: -521.086 where: short stacking energy: -194.597 Base-Backbone interact. energy: -0.032 local terms energy: -242.703430 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -903.273677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.273677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.673677 (E_RNA) where: Base-Base interactions energy: -502.739 where: short stacking energy: -191.253 Base-Backbone interact. energy: -1.112 local terms energy: -215.822653 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -869.777222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.777222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.777222 (E_RNA) where: Base-Base interactions energy: -488.459 where: short stacking energy: -183.556 Base-Backbone interact. energy: 0.964 local terms energy: -202.282178 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1147.404056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.404056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.604056 (E_RNA) where: Base-Base interactions energy: -665.775 where: short stacking energy: -300.556 Base-Backbone interact. energy: -0.544 local terms energy: -317.284962 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -92.867 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1124.190026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.190026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.790026 (E_RNA) where: Base-Base interactions energy: -639.792 where: short stacking energy: -272.525 Base-Backbone interact. energy: -1.487 local terms energy: -297.511176 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1070.330699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.330699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.530699 (E_RNA) where: Base-Base interactions energy: -628.928 where: short stacking energy: -251.500 Base-Backbone interact. energy: -1.431 local terms energy: -258.171494 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1088.799293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.799293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.999293 (E_RNA) where: Base-Base interactions energy: -635.388 where: short stacking energy: -254.833 Base-Backbone interact. energy: -0.532 local terms energy: -271.079087 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1036.732029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.732029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.532029 (E_RNA) where: Base-Base interactions energy: -607.350 where: short stacking energy: -249.858 Base-Backbone interact. energy: -2.611 local terms energy: -248.571136 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1018.281810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.281810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.081810 (E_RNA) where: Base-Base interactions energy: -584.353 where: short stacking energy: -226.564 Base-Backbone interact. energy: -0.887 local terms energy: -245.841514 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -954.278828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.278828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.078828 (E_RNA) where: Base-Base interactions energy: -527.450 where: short stacking energy: -206.846 Base-Backbone interact. energy: -0.465 local terms energy: -248.163876 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -935.087038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.087038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.887038 (E_RNA) where: Base-Base interactions energy: -514.683 where: short stacking energy: -204.224 Base-Backbone interact. energy: -1.152 local terms energy: -232.052433 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -914.116916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.916916 (E_RNA) where: Base-Base interactions energy: -518.408 where: short stacking energy: -204.096 Base-Backbone interact. energy: 0.048 local terms energy: -208.557431 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -896.826518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.826518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.026518 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -193.328 Base-Backbone interact. energy: -1.186 local terms energy: -208.129686 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1147.573387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.573387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.773387 (E_RNA) where: Base-Base interactions energy: -678.205 where: short stacking energy: -292.051 Base-Backbone interact. energy: 1.392 local terms energy: -306.959776 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -94.810 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1136.500642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.500642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.100642 (E_RNA) where: Base-Base interactions energy: -643.849 where: short stacking energy: -278.970 Base-Backbone interact. energy: -0.376 local terms energy: -306.875851 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -91.031 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1104.428476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.428476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.028476 (E_RNA) where: Base-Base interactions energy: -638.136 where: short stacking energy: -242.437 Base-Backbone interact. energy: -0.893 local terms energy: -280.000309 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1071.633485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.633485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.233485 (E_RNA) where: Base-Base interactions energy: -607.503 where: short stacking energy: -257.206 Base-Backbone interact. energy: -0.436 local terms energy: -278.294511 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1024.939839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.939839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.539839 (E_RNA) where: Base-Base interactions energy: -597.703 where: short stacking energy: -236.125 Base-Backbone interact. energy: -1.533 local terms energy: -249.303758 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -983.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.490916 (E_RNA) where: Base-Base interactions energy: -541.862 where: short stacking energy: -216.487 Base-Backbone interact. energy: -0.541 local terms energy: -256.087927 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -955.574113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.574113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.574113 (E_RNA) where: Base-Base interactions energy: -527.095 where: short stacking energy: -206.515 Base-Backbone interact. energy: -1.021 local terms energy: -247.458473 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: -180.000 (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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -933.074978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.074978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.074978 (E_RNA) where: Base-Base interactions energy: -514.509 where: short stacking energy: -203.242 Base-Backbone interact. energy: -0.715 local terms energy: -237.850849 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -885.378796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.378796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.978796 (E_RNA) where: Base-Base interactions energy: -475.862 where: short stacking energy: -169.996 Base-Backbone interact. energy: 0.142 local terms energy: -224.258855 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -886.687208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.687208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.087208 (E_RNA) where: Base-Base interactions energy: -478.904 where: short stacking energy: -182.040 Base-Backbone interact. energy: -0.219 local terms energy: -223.963701 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1154.930781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.930781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.330781 (E_RNA) where: Base-Base interactions energy: -663.147 where: short stacking energy: -300.293 Base-Backbone interact. energy: -1.907 local terms energy: -324.276685 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -93.753 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1130.219934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.219934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.019934 (E_RNA) where: Base-Base interactions energy: -646.341 where: short stacking energy: -272.410 Base-Backbone interact. energy: -0.574 local terms energy: -296.104495 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -85.875 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1104.837396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.837396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.237396 (E_RNA) where: Base-Base interactions energy: -669.706 where: short stacking energy: -253.784 Base-Backbone interact. energy: -1.249 local terms energy: -250.282576 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -68.635 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1065.444368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.444368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.844368 (E_RNA) where: Base-Base interactions energy: -605.769 where: short stacking energy: -255.808 Base-Backbone interact. energy: 3.745 local terms energy: -279.819551 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1012.197114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.197114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.597114 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -231.563 Base-Backbone interact. energy: 0.436 local terms energy: -258.616189 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: -174.600 (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: 79 Temperature: 1.150000 Total energy: -974.242082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.242082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.842082 (E_RNA) where: Base-Base interactions energy: -539.972 where: short stacking energy: -214.268 Base-Backbone interact. energy: -0.421 local terms energy: -248.449636 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -974.717933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.717933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.117933 (E_RNA) where: Base-Base interactions energy: -548.034 where: short stacking energy: -217.490 Base-Backbone interact. energy: 0.345 local terms energy: -243.429153 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -913.472694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.472694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.672694 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -198.335 Base-Backbone interact. energy: -0.942 local terms energy: -221.176561 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -890.971741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.971741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.371741 (E_RNA) where: Base-Base interactions energy: -481.116 where: short stacking energy: -186.968 Base-Backbone interact. energy: -2.091 local terms energy: -224.164638 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -897.027177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.027177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.227177 (E_RNA) where: Base-Base interactions energy: -507.719 where: short stacking energy: -183.964 Base-Backbone interact. energy: 0.791 local terms energy: -208.299840 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1150.496499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.496499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.496499 (E_RNA) where: Base-Base interactions energy: -671.744 where: short stacking energy: -303.718 Base-Backbone interact. energy: -0.597 local terms energy: -316.156019 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -67.894 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -92.786 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1116.121059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.121059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.521059 (E_RNA) where: Base-Base interactions energy: -628.173 where: short stacking energy: -267.126 Base-Backbone interact. energy: 1.012 local terms energy: -305.359982 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1104.736942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.736942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.136942 (E_RNA) where: Base-Base interactions energy: -643.159 where: short stacking energy: -274.069 Base-Backbone interact. energy: -0.056 local terms energy: -277.921527 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1069.220796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.220796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.820796 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -235.056 Base-Backbone interact. energy: 0.490 local terms energy: -258.503046 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -987.976915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.976915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.376915 (E_RNA) where: Base-Base interactions energy: -545.289 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.998 local terms energy: -258.090302 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: -183.600 (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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1005.674970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.674970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.874970 (E_RNA) where: Base-Base interactions energy: -585.425 where: short stacking energy: -219.725 Base-Backbone interact. energy: -2.994 local terms energy: -244.455428 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -946.594075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.594075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.394075 (E_RNA) where: Base-Base interactions energy: -530.720 where: short stacking energy: -202.792 Base-Backbone interact. energy: -1.474 local terms energy: -227.200652 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -936.311463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.311463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.911463 (E_RNA) where: Base-Base interactions energy: -529.623 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.882 local terms energy: -220.406147 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: -185.400 (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: 80 Temperature: 1.300000 Total energy: -910.807175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.807175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.607175 (E_RNA) where: Base-Base interactions energy: -490.154 where: short stacking energy: -187.745 Base-Backbone interact. energy: 2.867 local terms energy: -245.320329 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -58.835 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -890.554258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.554258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.754258 (E_RNA) where: Base-Base interactions energy: -497.378 where: short stacking energy: -196.687 Base-Backbone interact. energy: -0.366 local terms energy: -211.010228 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1149.181341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.181341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.581341 (E_RNA) where: Base-Base interactions energy: -665.280 where: short stacking energy: -283.346 Base-Backbone interact. energy: -0.536 local terms energy: -317.765301 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1130.219349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.219349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.619349 (E_RNA) where: Base-Base interactions energy: -640.386 where: short stacking energy: -282.444 Base-Backbone interact. energy: -1.152 local terms energy: -305.082039 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -85.073 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1115.973938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.973938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.173938 (E_RNA) where: Base-Base interactions energy: -642.659 where: short stacking energy: -261.801 Base-Backbone interact. energy: -4.087 local terms energy: -287.427797 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1078.905523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.905523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.705523 (E_RNA) where: Base-Base interactions energy: -632.573 where: short stacking energy: -234.661 Base-Backbone interact. energy: 0.162 local terms energy: -259.295359 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -996.578754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.578754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.378754 (E_RNA) where: Base-Base interactions energy: -565.202 where: short stacking energy: -233.222 Base-Backbone interact. energy: 2.206 local terms energy: -246.382763 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -975.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.118345 (E_RNA) where: Base-Base interactions energy: -571.749 where: short stacking energy: -217.908 Base-Backbone interact. energy: 1.603 local terms energy: -230.972166 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: -174.600 (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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -943.919287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.919287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.719287 (E_RNA) where: Base-Base interactions energy: -530.306 where: short stacking energy: -200.147 Base-Backbone interact. energy: -1.459 local terms energy: -224.954490 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -946.751526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.751526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.551526 (E_RNA) where: Base-Base interactions energy: -516.977 where: short stacking energy: -208.208 Base-Backbone interact. energy: 0.764 local terms energy: -243.338150 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -887.206496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.206496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.806496 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -201.873 Base-Backbone interact. energy: -1.754 local terms energy: -214.674378 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -894.308126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.308126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.508126 (E_RNA) where: Base-Base interactions energy: -494.560 where: short stacking energy: -193.613 Base-Backbone interact. energy: -1.505 local terms energy: -216.443681 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1157.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.171754 (E_RNA) where: Base-Base interactions energy: -675.509 where: short stacking energy: -297.391 Base-Backbone interact. energy: -0.336 local terms energy: -316.327099 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -92.712 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1108.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.386384 (E_RNA) where: Base-Base interactions energy: -627.334 where: short stacking energy: -259.994 Base-Backbone interact. energy: 0.055 local terms energy: -298.107956 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1106.444895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.444895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.244895 (E_RNA) where: Base-Base interactions energy: -632.714 where: short stacking energy: -273.310 Base-Backbone interact. energy: -1.552 local terms energy: -284.978615 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1091.647464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.647464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.447464 (E_RNA) where: Base-Base interactions energy: -647.156 where: short stacking energy: -256.619 Base-Backbone interact. energy: 5.547 local terms energy: -262.838103 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: -187.200 (S_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: 82 Temperature: 1.100000 Total energy: -1018.092686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.092686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.892686 (E_RNA) where: Base-Base interactions energy: -586.498 where: short stacking energy: -240.498 Base-Backbone interact. energy: 2.860 local terms energy: -256.254775 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -993.756498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.556498 (E_RNA) where: Base-Base interactions energy: -556.090 where: short stacking energy: -218.890 Base-Backbone interact. energy: -2.401 local terms energy: -248.065611 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -967.429921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.429921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.829921 (E_RNA) where: Base-Base interactions energy: -546.429 where: short stacking energy: -221.073 Base-Backbone interact. energy: -0.440 local terms energy: -236.960742 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -934.109400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.109400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.909400 (E_RNA) where: Base-Base interactions energy: -520.056 where: short stacking energy: -209.697 Base-Backbone interact. energy: 3.041 local terms energy: -247.894627 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: -169.200 (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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -899.778072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.778072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.378072 (E_RNA) where: Base-Base interactions energy: -489.817 where: short stacking energy: -192.627 Base-Backbone interact. energy: -0.762 local terms energy: -223.799171 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -870.584451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.584451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.584451 (E_RNA) where: Base-Base interactions energy: -480.908 where: short stacking energy: -185.714 Base-Backbone interact. energy: -1.148 local terms energy: -208.527880 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1145.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.193622 (E_RNA) where: Base-Base interactions energy: -679.461 where: short stacking energy: -303.921 Base-Backbone interact. energy: -1.883 local terms energy: -298.849801 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -91.977 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1116.024831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.024831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.824831 (E_RNA) where: Base-Base interactions energy: -638.062 where: short stacking energy: -276.015 Base-Backbone interact. energy: -1.185 local terms energy: -289.578232 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1109.472262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.472262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.272262 (E_RNA) where: Base-Base interactions energy: -645.027 where: short stacking energy: -268.199 Base-Backbone interact. energy: -0.547 local terms energy: -276.698753 where: bonds (distance) C4'-P energy: -58.425 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: -187.200 (S_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: 83 Temperature: 1.050000 Total energy: -1058.790601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.790601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.190601 (E_RNA) where: Base-Base interactions energy: -616.917 where: short stacking energy: -250.834 Base-Backbone interact. energy: -0.428 local terms energy: -266.845323 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1056.972834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.972834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.372834 (E_RNA) where: Base-Base interactions energy: -616.944 where: short stacking energy: -256.462 Base-Backbone interact. energy: -1.182 local terms energy: -255.247016 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: -183.600 (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: 83 Temperature: 1.150000 Total energy: -984.255208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.255208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.055208 (E_RNA) where: Base-Base interactions energy: -562.292 where: short stacking energy: -215.519 Base-Backbone interact. energy: 1.264 local terms energy: -236.027396 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -955.936818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.936818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.336818 (E_RNA) where: Base-Base interactions energy: -539.143 where: short stacking energy: -235.352 Base-Backbone interact. energy: -0.900 local terms energy: -232.293136 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -927.407682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.407682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.007682 (E_RNA) where: Base-Base interactions energy: -498.475 where: short stacking energy: -218.944 Base-Backbone interact. energy: -1.109 local terms energy: -242.423826 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -185.400 (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: 83 Temperature: 1.300000 Total energy: -893.881230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.881230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.881230 (E_RNA) where: Base-Base interactions energy: -492.217 where: short stacking energy: -192.638 Base-Backbone interact. energy: -1.053 local terms energy: -220.610521 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -60.706 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -901.869525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.869525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.469525 (E_RNA) where: Base-Base interactions energy: -500.559 where: short stacking energy: -179.751 Base-Backbone interact. energy: -1.601 local terms energy: -214.309113 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1144.627221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.627221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.027221 (E_RNA) where: Base-Base interactions energy: -665.542 where: short stacking energy: -300.943 Base-Backbone interact. energy: -0.803 local terms energy: -312.681577 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -94.851 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1115.410904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.410904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.010904 (E_RNA) where: Base-Base interactions energy: -646.949 where: short stacking energy: -277.359 Base-Backbone interact. energy: -1.069 local terms energy: -281.992426 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1068.268220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.268220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.668220 (E_RNA) where: Base-Base interactions energy: -626.656 where: short stacking energy: -261.593 Base-Backbone interact. energy: -0.006 local terms energy: -267.006193 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -174.600 (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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1084.785198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.585198 (E_RNA) where: Base-Base interactions energy: -612.942 where: short stacking energy: -248.164 Base-Backbone interact. energy: -1.453 local terms energy: -283.190488 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -69.735 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1004.668613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.468613 (E_RNA) where: Base-Base interactions energy: -556.747 where: short stacking energy: -206.511 Base-Backbone interact. energy: 1.687 local terms energy: -262.409212 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1012.768693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.768693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.168693 (E_RNA) where: Base-Base interactions energy: -563.241 where: short stacking energy: -233.986 Base-Backbone interact. energy: -0.546 local terms energy: -265.382072 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -951.396411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.396411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.596411 (E_RNA) where: Base-Base interactions energy: -532.700 where: short stacking energy: -204.211 Base-Backbone interact. energy: -0.785 local terms energy: -245.110995 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -907.734267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.734267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.934267 (E_RNA) where: Base-Base interactions energy: -510.966 where: short stacking energy: -197.647 Base-Backbone interact. energy: 0.248 local terms energy: -215.217104 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -906.115742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.115742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.715742 (E_RNA) where: Base-Base interactions energy: -495.511 where: short stacking energy: -188.317 Base-Backbone interact. energy: -2.922 local terms energy: -231.282282 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -874.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.007916 (E_RNA) where: Base-Base interactions energy: -471.327 where: short stacking energy: -179.778 Base-Backbone interact. energy: 0.013 local terms energy: -219.694130 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1142.777019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.777019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.177019 (E_RNA) where: Base-Base interactions energy: -661.549 where: short stacking energy: -293.933 Base-Backbone interact. energy: 1.767 local terms energy: -317.395168 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -92.872 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1103.871732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.871732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.471732 (E_RNA) where: Base-Base interactions energy: -633.064 where: short stacking energy: -266.972 Base-Backbone interact. energy: 0.107 local terms energy: -294.515026 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1099.533533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.533533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.133533 (E_RNA) where: Base-Base interactions energy: -640.826 where: short stacking energy: -273.025 Base-Backbone interact. energy: -0.811 local terms energy: -272.496857 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -80.137 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1095.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.888389 (E_RNA) where: Base-Base interactions energy: -620.589 where: short stacking energy: -254.783 Base-Backbone interact. energy: 2.101 local terms energy: -295.400644 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1029.938194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.938194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.338194 (E_RNA) where: Base-Base interactions energy: -593.329 where: short stacking energy: -231.646 Base-Backbone interact. energy: -0.646 local terms energy: -252.363987 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -985.668274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.668274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.668274 (E_RNA) where: Base-Base interactions energy: -560.407 where: short stacking energy: -222.416 Base-Backbone interact. energy: 0.226 local terms energy: -245.487104 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -988.806034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.806034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.206034 (E_RNA) where: Base-Base interactions energy: -555.555 where: short stacking energy: -223.168 Base-Backbone interact. energy: 0.453 local terms energy: -250.104063 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -942.428400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.428400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.628400 (E_RNA) where: Base-Base interactions energy: -529.792 where: short stacking energy: -204.646 Base-Backbone interact. energy: -0.615 local terms energy: -230.221113 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -878.083859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.083859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.683859 (E_RNA) where: Base-Base interactions energy: -488.836 where: short stacking energy: -176.233 Base-Backbone interact. energy: 2.967 local terms energy: -206.815359 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -869.512331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.512331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.512331 (E_RNA) where: Base-Base interactions energy: -483.412 where: short stacking energy: -181.056 Base-Backbone interact. energy: 6.138 local terms energy: -212.238534 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1140.785978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.785978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.985978 (E_RNA) where: Base-Base interactions energy: -663.778 where: short stacking energy: -301.699 Base-Backbone interact. energy: -0.722 local terms energy: -312.485251 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -92.134 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1120.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.504468 (E_RNA) where: Base-Base interactions energy: -667.176 where: short stacking energy: -268.940 Base-Backbone interact. energy: 0.817 local terms energy: -276.144999 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1112.498169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.498169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.898169 (E_RNA) where: Base-Base interactions energy: -630.233 where: short stacking energy: -265.530 Base-Backbone interact. energy: -0.767 local terms energy: -297.897576 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: -183.600 (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: 86 Temperature: 1.050000 Total energy: -1102.214925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.214925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.014925 (E_RNA) where: Base-Base interactions energy: -640.676 where: short stacking energy: -281.809 Base-Backbone interact. energy: -0.820 local terms energy: -273.518950 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -82.626 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -997.232216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.232216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.832216 (E_RNA) where: Base-Base interactions energy: -576.358 where: short stacking energy: -237.914 Base-Backbone interact. energy: -0.697 local terms energy: -234.777879 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: -185.400 (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: 86 Temperature: 1.150000 Total energy: -1001.707352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.707352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.307352 (E_RNA) where: Base-Base interactions energy: -561.798 where: short stacking energy: -224.247 Base-Backbone interact. energy: 0.629 local terms energy: -255.139010 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1006.660439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.660439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.260439 (E_RNA) where: Base-Base interactions energy: -571.639 where: short stacking energy: -227.837 Base-Backbone interact. energy: -0.627 local terms energy: -248.994881 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -950.834536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.834536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.634536 (E_RNA) where: Base-Base interactions energy: -529.024 where: short stacking energy: -201.057 Base-Backbone interact. energy: -0.640 local terms energy: -233.969955 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: -187.200 (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: 86 Temperature: 1.300000 Total energy: -920.098631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.098631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.298631 (E_RNA) where: Base-Base interactions energy: -515.355 where: short stacking energy: -191.141 Base-Backbone interact. energy: 3.384 local terms energy: -226.327395 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -872.303353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.303353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.103353 (E_RNA) where: Base-Base interactions energy: -483.477 where: short stacking energy: -186.918 Base-Backbone interact. energy: -1.881 local terms energy: -217.745134 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1142.553450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.553450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.753450 (E_RNA) where: Base-Base interactions energy: -664.259 where: short stacking energy: -293.506 Base-Backbone interact. energy: -0.892 local terms energy: -313.602691 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -63.659 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -92.410 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1107.454835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.454835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.054835 (E_RNA) where: Base-Base interactions energy: -642.715 where: short stacking energy: -264.635 Base-Backbone interact. energy: -0.760 local terms energy: -287.579887 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1098.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.346495 (E_RNA) where: Base-Base interactions energy: -640.259 where: short stacking energy: -264.015 Base-Backbone interact. energy: -0.967 local terms energy: -272.120496 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1084.526363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.526363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.926363 (E_RNA) where: Base-Base interactions energy: -611.045 where: short stacking energy: -254.077 Base-Backbone interact. energy: -1.095 local terms energy: -288.785745 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -83.640 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1019.235648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.235648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.635648 (E_RNA) where: Base-Base interactions energy: -577.218 where: short stacking energy: -220.406 Base-Backbone interact. energy: -1.099 local terms energy: -257.318778 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1024.527659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.527659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.727659 (E_RNA) where: Base-Base interactions energy: -581.079 where: short stacking energy: -234.801 Base-Backbone interact. energy: -1.232 local terms energy: -260.416780 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -949.889249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.889249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.489249 (E_RNA) where: Base-Base interactions energy: -549.226 where: short stacking energy: -204.105 Base-Backbone interact. energy: -0.429 local terms energy: -214.833880 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -948.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.149076 (E_RNA) where: Base-Base interactions energy: -529.056 where: short stacking energy: -215.981 Base-Backbone interact. energy: -0.352 local terms energy: -240.741326 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: -178.200 (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: 87 Temperature: 1.300000 Total energy: -929.522099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.522099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.322099 (E_RNA) where: Base-Base interactions energy: -531.717 where: short stacking energy: -212.074 Base-Backbone interact. energy: 6.890 local terms energy: -217.494410 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -900.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.930045 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -195.924 Base-Backbone interact. energy: -0.561 local terms energy: -217.818166 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1137.922779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.922779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.922779 (E_RNA) where: Base-Base interactions energy: -677.166 where: short stacking energy: -277.144 Base-Backbone interact. energy: 0.975 local terms energy: -281.731521 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1131.185541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.185541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.385541 (E_RNA) where: Base-Base interactions energy: -657.159 where: short stacking energy: -289.879 Base-Backbone interact. energy: -0.573 local terms energy: -309.653699 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -93.945 Dist. restrs. and SS energy: -163.800 (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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1099.049793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.049793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.249793 (E_RNA) where: Base-Base interactions energy: -627.120 where: short stacking energy: -268.584 Base-Backbone interact. energy: -1.352 local terms energy: -288.777514 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1081.348938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.348938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.148938 (E_RNA) where: Base-Base interactions energy: -617.146 where: short stacking energy: -247.358 Base-Backbone interact. energy: -1.131 local terms energy: -275.871320 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1019.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.078398 (E_RNA) where: Base-Base interactions energy: -594.292 where: short stacking energy: -231.473 Base-Backbone interact. energy: 0.973 local terms energy: -242.759608 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1017.388672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.388672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.988672 (E_RNA) where: Base-Base interactions energy: -572.151 where: short stacking energy: -231.347 Base-Backbone interact. energy: 0.886 local terms energy: -260.723889 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -953.465287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.465287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.465287 (E_RNA) where: Base-Base interactions energy: -527.270 where: short stacking energy: -207.410 Base-Backbone interact. energy: 1.671 local terms energy: -247.866203 where: bonds (distance) C4'-P energy: -51.628 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -57.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -937.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.482129 (E_RNA) where: Base-Base interactions energy: -532.186 where: short stacking energy: -212.301 Base-Backbone interact. energy: -0.287 local terms energy: -221.009744 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -900.482917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.682917 (E_RNA) where: Base-Base interactions energy: -498.223 where: short stacking energy: -202.757 Base-Backbone interact. energy: -0.255 local terms energy: -220.205509 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -871.885366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.885366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.685366 (E_RNA) where: Base-Base interactions energy: -469.102 where: short stacking energy: -169.912 Base-Backbone interact. energy: 0.603 local terms energy: -216.186234 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1134.722165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.722165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.522165 (E_RNA) where: Base-Base interactions energy: -659.145 where: short stacking energy: -276.870 Base-Backbone interact. energy: -0.960 local terms energy: -296.417590 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -79.112 Dist. restrs. and SS energy: -178.200 (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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1126.752103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.752103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.552103 (E_RNA) where: Base-Base interactions energy: -641.745 where: short stacking energy: -265.197 Base-Backbone interact. energy: -1.252 local terms energy: -296.554594 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1128.048937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.048937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.648937 (E_RNA) where: Base-Base interactions energy: -657.791 where: short stacking energy: -303.572 Base-Backbone interact. energy: 0.316 local terms energy: -312.174035 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -92.095 Dist. restrs. and SS energy: -158.400 (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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1069.925408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.925408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.325408 (E_RNA) where: Base-Base interactions energy: -608.602 where: short stacking energy: -250.587 Base-Backbone interact. energy: 0.087 local terms energy: -277.810781 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -75.176 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1015.824664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.824664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.424664 (E_RNA) where: Base-Base interactions energy: -592.079 where: short stacking energy: -238.152 Base-Backbone interact. energy: 1.070 local terms energy: -239.415048 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -990.786545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.586545 (E_RNA) where: Base-Base interactions energy: -576.838 where: short stacking energy: -229.244 Base-Backbone interact. energy: 4.022 local terms energy: -230.770846 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -974.492524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.492524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.692524 (E_RNA) where: Base-Base interactions energy: -555.496 where: short stacking energy: -219.092 Base-Backbone interact. energy: -1.746 local terms energy: -235.450508 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -59.489 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -934.024363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.024363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.624363 (E_RNA) where: Base-Base interactions energy: -510.007 where: short stacking energy: -205.487 Base-Backbone interact. energy: 1.018 local terms energy: -239.635084 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: -185.400 (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: 89 Temperature: 1.300000 Total energy: -889.587049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.587049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.587049 (E_RNA) where: Base-Base interactions energy: -501.027 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.601 local terms energy: -207.958963 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -896.693155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.693155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.693155 (E_RNA) where: Base-Base interactions energy: -491.227 where: short stacking energy: -184.755 Base-Backbone interact. energy: 2.235 local terms energy: -227.701033 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1127.504299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.504299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.304299 (E_RNA) where: Base-Base interactions energy: -653.050 where: short stacking energy: -277.698 Base-Backbone interact. energy: 0.129 local terms energy: -287.382929 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -80.874 Dist. restrs. and SS energy: -187.200 (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: 90 Temperature: 0.950000 Total energy: -1122.045259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.045259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.045259 (E_RNA) where: Base-Base interactions energy: -662.695 where: short stacking energy: -262.672 Base-Backbone interact. energy: 0.134 local terms energy: -279.484012 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1081.586545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.586545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.186545 (E_RNA) where: Base-Base interactions energy: -620.988 where: short stacking energy: -252.999 Base-Backbone interact. energy: -1.513 local terms energy: -273.686179 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1116.903939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.903939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.903939 (E_RNA) where: Base-Base interactions energy: -673.512 where: short stacking energy: -291.462 Base-Backbone interact. energy: -0.653 local terms energy: -280.738358 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -83.372 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1008.135156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.135156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.935156 (E_RNA) where: Base-Base interactions energy: -576.633 where: short stacking energy: -223.896 Base-Backbone interact. energy: -0.523 local terms energy: -252.779065 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -990.840145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.840145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.040145 (E_RNA) where: Base-Base interactions energy: -555.130 where: short stacking energy: -233.546 Base-Backbone interact. energy: -0.436 local terms energy: -253.473925 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -957.076683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.076683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.676683 (E_RNA) where: Base-Base interactions energy: -537.352 where: short stacking energy: -205.900 Base-Backbone interact. energy: 1.282 local terms energy: -235.606061 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -974.802940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.802940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.402940 (E_RNA) where: Base-Base interactions energy: -572.259 where: short stacking energy: -234.329 Base-Backbone interact. energy: -0.876 local terms energy: -216.267276 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -895.657798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.657798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.857798 (E_RNA) where: Base-Base interactions energy: -510.440 where: short stacking energy: -209.220 Base-Backbone interact. energy: -0.349 local terms energy: -203.069326 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -877.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.801518 (E_RNA) where: Base-Base interactions energy: -486.170 where: short stacking energy: -191.154 Base-Backbone interact. energy: 2.462 local terms energy: -212.093229 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1124.163689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.163689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.763689 (E_RNA) where: Base-Base interactions energy: -646.191 where: short stacking energy: -269.398 Base-Backbone interact. energy: 0.471 local terms energy: -293.044072 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -81.029 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1109.491869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.491869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.291869 (E_RNA) where: Base-Base interactions energy: -649.416 where: short stacking energy: -267.118 Base-Backbone interact. energy: -0.977 local terms energy: -280.898622 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1080.125354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.125354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.925354 (E_RNA) where: Base-Base interactions energy: -618.297 where: short stacking energy: -266.990 Base-Backbone interact. energy: 0.960 local terms energy: -275.588553 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -187.200 (S_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: 91 Temperature: 1.050000 Total energy: -1080.354189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.354189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.754189 (E_RNA) where: Base-Base interactions energy: -617.225 where: short stacking energy: -265.263 Base-Backbone interact. energy: -0.201 local terms energy: -297.328498 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1041.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.942247 (E_RNA) where: Base-Base interactions energy: -583.097 where: short stacking energy: -232.441 Base-Backbone interact. energy: -0.747 local terms energy: -274.097495 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: -183.600 (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: 91 Temperature: 1.150000 Total energy: -968.995620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.995620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.395620 (E_RNA) where: Base-Base interactions energy: -554.000 where: short stacking energy: -222.062 Base-Backbone interact. energy: 1.736 local terms energy: -233.131564 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -982.021825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.021825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.821825 (E_RNA) where: Base-Base interactions energy: -543.326 where: short stacking energy: -209.292 Base-Backbone interact. energy: -1.429 local terms energy: -250.066809 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -963.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.338061 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -232.267 Base-Backbone interact. energy: -0.556 local terms energy: -222.507312 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -882.507063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.507063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.507063 (E_RNA) where: Base-Base interactions energy: -489.667 where: short stacking energy: -186.851 Base-Backbone interact. energy: 0.018 local terms energy: -212.858530 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -867.980968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.980968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.380968 (E_RNA) where: Base-Base interactions energy: -477.297 where: short stacking energy: -181.135 Base-Backbone interact. energy: 2.337 local terms energy: -209.421019 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1139.764910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.564910 (E_RNA) where: Base-Base interactions energy: -645.909 where: short stacking energy: -285.716 Base-Backbone interact. energy: 0.156 local terms energy: -306.811101 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -83.729 Dist. restrs. and SS energy: -187.200 (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: 92 Temperature: 0.950000 Total energy: -1109.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.731588 (E_RNA) where: Base-Base interactions energy: -640.680 where: short stacking energy: -263.000 Base-Backbone interact. energy: 0.047 local terms energy: -292.098595 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1092.890944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.290944 (E_RNA) where: Base-Base interactions energy: -623.505 where: short stacking energy: -287.007 Base-Backbone interact. energy: -0.612 local terms energy: -303.174381 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: -165.600 (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: 92 Temperature: 1.050000 Total energy: -1084.449912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.449912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.049912 (E_RNA) where: Base-Base interactions energy: -621.715 where: short stacking energy: -264.408 Base-Backbone interact. energy: -1.259 local terms energy: -276.075728 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: -185.400 (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: 92 Temperature: 1.100000 Total energy: -1034.444795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.444795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.644795 (E_RNA) where: Base-Base interactions energy: -580.680 where: short stacking energy: -233.435 Base-Backbone interact. energy: -0.515 local terms energy: -271.450320 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -970.645131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.645131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.245131 (E_RNA) where: Base-Base interactions energy: -556.954 where: short stacking energy: -228.032 Base-Backbone interact. energy: 1.215 local terms energy: -229.506327 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -967.872289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.872289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.072289 (E_RNA) where: Base-Base interactions energy: -523.113 where: short stacking energy: -205.328 Base-Backbone interact. energy: -2.678 local terms energy: -260.281321 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -947.738046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.738046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.738046 (E_RNA) where: Base-Base interactions energy: -526.652 where: short stacking energy: -211.548 Base-Backbone interact. energy: 0.298 local terms energy: -241.384253 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -881.259868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.259868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.659868 (E_RNA) where: Base-Base interactions energy: -487.995 where: short stacking energy: -182.053 Base-Backbone interact. energy: 2.858 local terms energy: -212.522724 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -872.302412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.302412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.302412 (E_RNA) where: Base-Base interactions energy: -472.417 where: short stacking energy: -181.892 Base-Backbone interact. energy: 1.818 local terms energy: -221.703120 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1150.302921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.302921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.102921 (E_RNA) where: Base-Base interactions energy: -646.785 where: short stacking energy: -273.895 Base-Backbone interact. energy: -0.615 local terms energy: -315.702711 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -67.383 flat angles P-C4'-P energy: -50.406 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: -187.200 (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: 93 Temperature: 0.950000 Total energy: -1095.705509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.505509 (E_RNA) where: Base-Base interactions energy: -625.529 where: short stacking energy: -259.367 Base-Backbone interact. energy: 1.493 local terms energy: -293.469153 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1106.761099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.761099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.961099 (E_RNA) where: Base-Base interactions energy: -647.626 where: short stacking energy: -281.551 Base-Backbone interact. energy: -0.630 local terms energy: -294.705678 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1066.136701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.136701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.136701 (E_RNA) where: Base-Base interactions energy: -619.910 where: short stacking energy: -257.961 Base-Backbone interact. energy: 0.721 local terms energy: -266.947454 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1067.464190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.464190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.064190 (E_RNA) where: Base-Base interactions energy: -609.000 where: short stacking energy: -264.507 Base-Backbone interact. energy: 1.647 local terms energy: -274.711535 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -83.417 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1024.078766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.078766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.078766 (E_RNA) where: Base-Base interactions energy: -584.663 where: short stacking energy: -229.341 Base-Backbone interact. energy: -2.099 local terms energy: -257.316930 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -964.022182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.822182 (E_RNA) where: Base-Base interactions energy: -530.131 where: short stacking energy: -220.739 Base-Backbone interact. energy: -0.536 local terms energy: -246.155510 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -950.654662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.654662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.054662 (E_RNA) where: Base-Base interactions energy: -554.454 where: short stacking energy: -219.157 Base-Backbone interact. energy: -0.219 local terms energy: -221.381644 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -892.740422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.740422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.340422 (E_RNA) where: Base-Base interactions energy: -483.673 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.636 local terms energy: -223.031482 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -887.252303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.252303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.452303 (E_RNA) where: Base-Base interactions energy: -487.127 where: short stacking energy: -176.879 Base-Backbone interact. energy: 3.451 local terms energy: -221.776788 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1148.101094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.101094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.501094 (E_RNA) where: Base-Base interactions energy: -665.689 where: short stacking energy: -280.524 Base-Backbone interact. energy: 0.320 local terms energy: -299.132059 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1123.270410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.270410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.070410 (E_RNA) where: Base-Base interactions energy: -667.946 where: short stacking energy: -279.640 Base-Backbone interact. energy: 0.089 local terms energy: -277.213455 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -76.922 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1111.108089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.108089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.508089 (E_RNA) where: Base-Base interactions energy: -647.647 where: short stacking energy: -280.728 Base-Backbone interact. energy: -0.258 local terms energy: -297.603401 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: -165.600 (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: 94 Temperature: 1.050000 Total energy: -1071.112355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.112355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.312355 (E_RNA) where: Base-Base interactions energy: -611.729 where: short stacking energy: -256.928 Base-Backbone interact. energy: -1.877 local terms energy: -275.706209 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1059.244976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.244976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.844976 (E_RNA) where: Base-Base interactions energy: -593.429 where: short stacking energy: -249.618 Base-Backbone interact. energy: -0.395 local terms energy: -280.021264 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -978.994050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.994050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.194050 (E_RNA) where: Base-Base interactions energy: -554.875 where: short stacking energy: -209.680 Base-Backbone interact. energy: -0.775 local terms energy: -241.544025 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -980.031054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.031054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.831054 (E_RNA) where: Base-Base interactions energy: -547.602 where: short stacking energy: -226.402 Base-Backbone interact. energy: -0.549 local terms energy: -244.680876 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -951.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.396749 (E_RNA) where: Base-Base interactions energy: -525.340 where: short stacking energy: -212.680 Base-Backbone interact. energy: -1.793 local terms energy: -242.263386 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -895.998082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.998082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.198082 (E_RNA) where: Base-Base interactions energy: -483.338 where: short stacking energy: -178.345 Base-Backbone interact. energy: -1.305 local terms energy: -229.554587 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -893.670491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.670491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.270491 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -198.539 Base-Backbone interact. energy: 9.560 local terms energy: -201.334363 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: -185.400 (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: 95 Temperature: 0.900000 Total energy: -1156.381408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.381408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.181408 (E_RNA) where: Base-Base interactions energy: -677.317 where: short stacking energy: -289.040 Base-Backbone interact. energy: 0.427 local terms energy: -292.291587 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1130.341581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.341581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.541581 (E_RNA) where: Base-Base interactions energy: -658.471 where: short stacking energy: -288.424 Base-Backbone interact. energy: 0.201 local terms energy: -308.270993 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -88.152 Dist. restrs. and SS energy: -163.800 (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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1108.092171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.092171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.092171 (E_RNA) where: Base-Base interactions energy: -647.911 where: short stacking energy: -271.005 Base-Backbone interact. energy: -0.833 local terms energy: -279.347733 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -180.000 (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: 95 Temperature: 1.050000 Total energy: -1086.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.058647 (E_RNA) where: Base-Base interactions energy: -627.115 where: short stacking energy: -266.784 Base-Backbone interact. energy: -1.016 local terms energy: -272.927810 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1065.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.048272 (E_RNA) where: Base-Base interactions energy: -610.898 where: short stacking energy: -254.348 Base-Backbone interact. energy: -0.701 local terms energy: -268.449369 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: -185.400 (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: 95 Temperature: 1.150000 Total energy: -979.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.371303 (E_RNA) where: Base-Base interactions energy: -559.222 where: short stacking energy: -212.666 Base-Backbone interact. energy: -2.096 local terms energy: -233.054184 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -953.194270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.194270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.594270 (E_RNA) where: Base-Base interactions energy: -537.028 where: short stacking energy: -205.035 Base-Backbone interact. energy: 0.107 local terms energy: -232.673601 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -934.960460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.960460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.760460 (E_RNA) where: Base-Base interactions energy: -524.523 where: short stacking energy: -200.148 Base-Backbone interact. energy: 5.394 local terms energy: -228.632286 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -187.200 (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: 95 Temperature: 1.300000 Total energy: -915.980367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.780367 (E_RNA) where: Base-Base interactions energy: -500.689 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.642 local terms energy: -236.448983 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -856.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.158391 (E_RNA) where: Base-Base interactions energy: -470.245 where: short stacking energy: -181.794 Base-Backbone interact. energy: 7.860 local terms energy: -206.774096 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1140.915186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.915186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.715186 (E_RNA) where: Base-Base interactions energy: -659.564 where: short stacking energy: -284.351 Base-Backbone interact. energy: -0.290 local terms energy: -293.860308 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -65.326 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1131.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.603305 (E_RNA) where: Base-Base interactions energy: -671.248 where: short stacking energy: -296.116 Base-Backbone interact. energy: -1.290 local terms energy: -299.065099 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -92.614 Dist. restrs. and SS energy: -160.200 (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: 96 Temperature: 1.000000 Total energy: -1098.301552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.301552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.101552 (E_RNA) where: Base-Base interactions energy: -621.767 where: short stacking energy: -252.054 Base-Backbone interact. energy: -0.478 local terms energy: -297.856431 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -61.995 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: -178.200 (S_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: 96 Temperature: 1.050000 Total energy: -1071.717584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.717584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.317584 (E_RNA) where: Base-Base interactions energy: -624.312 where: short stacking energy: -245.979 Base-Backbone interact. energy: -0.315 local terms energy: -270.690305 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -74.089 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1086.398829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.398829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.398829 (E_RNA) where: Base-Base interactions energy: -626.524 where: short stacking energy: -262.058 Base-Backbone interact. energy: 0.749 local terms energy: -280.624011 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -991.251141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.251141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.051141 (E_RNA) where: Base-Base interactions energy: -536.746 where: short stacking energy: -208.429 Base-Backbone interact. energy: -0.837 local terms energy: -266.468416 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -989.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.993304 (E_RNA) where: Base-Base interactions energy: -568.999 where: short stacking energy: -235.401 Base-Backbone interact. energy: -2.124 local terms energy: -238.870018 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -943.139428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.139428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.739428 (E_RNA) where: Base-Base interactions energy: -530.329 where: short stacking energy: -211.854 Base-Backbone interact. energy: -0.843 local terms energy: -226.567489 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: -185.400 (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: 96 Temperature: 1.300000 Total energy: -882.757837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.757837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.557837 (E_RNA) where: Base-Base interactions energy: -479.507 where: short stacking energy: -193.159 Base-Backbone interact. energy: -2.318 local terms energy: -222.733193 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -891.893000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.893000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.293000 (E_RNA) where: Base-Base interactions energy: -503.883 where: short stacking energy: -189.602 Base-Backbone interact. energy: 0.243 local terms energy: -204.652589 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1144.084070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.084070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.884070 (E_RNA) where: Base-Base interactions energy: -658.990 where: short stacking energy: -283.436 Base-Backbone interact. energy: -1.278 local terms energy: -296.616822 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -86.541 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1119.281585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.281585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.481585 (E_RNA) where: Base-Base interactions energy: -639.147 where: short stacking energy: -284.183 Base-Backbone interact. energy: 0.589 local terms energy: -316.922901 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -85.506 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1094.120489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.520489 (E_RNA) where: Base-Base interactions energy: -620.142 where: short stacking energy: -253.706 Base-Backbone interact. energy: -0.396 local terms energy: -289.982972 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: -183.600 (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: 97 Temperature: 1.050000 Total energy: -1074.936862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.936862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.536862 (E_RNA) where: Base-Base interactions energy: -610.193 where: short stacking energy: -264.937 Base-Backbone interact. energy: -1.169 local terms energy: -278.174194 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -73.982 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1070.205158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.205158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.005158 (E_RNA) where: Base-Base interactions energy: -644.749 where: short stacking energy: -248.949 Base-Backbone interact. energy: -1.363 local terms energy: -245.892785 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -74.498 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -965.308641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.308641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.708641 (E_RNA) where: Base-Base interactions energy: -533.889 where: short stacking energy: -216.497 Base-Backbone interact. energy: -2.003 local terms energy: -245.816684 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -995.594593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.594593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.194593 (E_RNA) where: Base-Base interactions energy: -575.247 where: short stacking energy: -215.682 Base-Backbone interact. energy: -1.591 local terms energy: -233.356360 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -902.381112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.381112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.381112 (E_RNA) where: Base-Base interactions energy: -504.017 where: short stacking energy: -209.592 Base-Backbone interact. energy: 0.066 local terms energy: -218.429307 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -947.087793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.087793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.887793 (E_RNA) where: Base-Base interactions energy: -524.305 where: short stacking energy: -207.459 Base-Backbone interact. energy: 2.412 local terms energy: -246.995081 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -864.616505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.616505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.016505 (E_RNA) where: Base-Base interactions energy: -480.126 where: short stacking energy: -171.246 Base-Backbone interact. energy: -2.845 local terms energy: -198.045406 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1134.761604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.761604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.961604 (E_RNA) where: Base-Base interactions energy: -663.378 where: short stacking energy: -299.838 Base-Backbone interact. energy: 5.347 local terms energy: -312.930524 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -95.913 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1141.732119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.732119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.532119 (E_RNA) where: Base-Base interactions energy: -637.443 where: short stacking energy: -270.907 Base-Backbone interact. energy: -1.347 local terms energy: -315.742885 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: -187.200 (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: 98 Temperature: 1.000000 Total energy: -1107.308773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.308773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.908773 (E_RNA) where: Base-Base interactions energy: -649.013 where: short stacking energy: -278.742 Base-Backbone interact. energy: -1.173 local terms energy: -271.722597 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1071.160799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.160799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.160799 (E_RNA) where: Base-Base interactions energy: -632.577 where: short stacking energy: -264.948 Base-Backbone interact. energy: 1.207 local terms energy: -259.790979 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1044.679600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.679600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.479600 (E_RNA) where: Base-Base interactions energy: -610.620 where: short stacking energy: -245.388 Base-Backbone interact. energy: -0.726 local terms energy: -255.134140 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -981.472570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.472570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.072570 (E_RNA) where: Base-Base interactions energy: -548.888 where: short stacking energy: -222.629 Base-Backbone interact. energy: 1.606 local terms energy: -248.790514 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -969.701394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.701394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.301394 (E_RNA) where: Base-Base interactions energy: -549.218 where: short stacking energy: -222.837 Base-Backbone interact. energy: 0.670 local terms energy: -235.752602 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -930.132297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.532297 (E_RNA) where: Base-Base interactions energy: -530.171 where: short stacking energy: -201.798 Base-Backbone interact. energy: 1.119 local terms energy: -217.480395 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -909.021913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.021913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.821913 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -201.651 Base-Backbone interact. energy: 4.671 local terms energy: -229.885770 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -904.507453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.507453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.307453 (E_RNA) where: Base-Base interactions energy: -496.314 where: short stacking energy: -184.347 Base-Backbone interact. energy: -0.400 local terms energy: -220.593700 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1157.411028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.411028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.611028 (E_RNA) where: Base-Base interactions energy: -687.080 where: short stacking energy: -307.715 Base-Backbone interact. energy: 0.230 local terms energy: -306.761375 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1122.618747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.618747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.218747 (E_RNA) where: Base-Base interactions energy: -643.019 where: short stacking energy: -271.597 Base-Backbone interact. energy: -1.440 local terms energy: -292.759898 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -48.222 tors. eta vs tors. theta energy: -80.032 Dist. restrs. and SS energy: -185.400 (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: 99 Temperature: 1.000000 Total energy: -1090.598077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.598077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.998077 (E_RNA) where: Base-Base interactions energy: -619.227 where: short stacking energy: -253.279 Base-Backbone interact. energy: 1.263 local terms energy: -289.034746 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: -183.600 (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: 99 Temperature: 1.050000 Total energy: -1087.201141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.201141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.801141 (E_RNA) where: Base-Base interactions energy: -619.365 where: short stacking energy: -268.092 Base-Backbone interact. energy: -0.826 local terms energy: -281.609883 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1053.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.021013 (E_RNA) where: Base-Base interactions energy: -608.201 where: short stacking energy: -257.153 Base-Backbone interact. energy: 0.243 local terms energy: -269.063289 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -176.400 (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: 99 Temperature: 1.150000 Total energy: -1003.595025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.595025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.795025 (E_RNA) where: Base-Base interactions energy: -551.966 where: short stacking energy: -218.344 Base-Backbone interact. energy: 0.111 local terms energy: -269.939885 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -950.803978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.803978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.603978 (E_RNA) where: Base-Base interactions energy: -531.699 where: short stacking energy: -208.855 Base-Backbone interact. energy: -1.936 local terms energy: -229.968926 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -929.261031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.861031 (E_RNA) where: Base-Base interactions energy: -510.258 where: short stacking energy: -200.235 Base-Backbone interact. energy: -2.503 local terms energy: -231.100316 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: -185.400 (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: 99 Temperature: 1.300000 Total energy: -919.929783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.929783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.529783 (E_RNA) where: Base-Base interactions energy: -517.288 where: short stacking energy: -198.294 Base-Backbone interact. energy: -1.623 local terms energy: -215.618747 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: -185.400 (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: 99 Temperature: 1.350000 Total energy: -895.073872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.073872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.473872 (E_RNA) where: Base-Base interactions energy: -485.063 where: short stacking energy: -190.264 Base-Backbone interact. energy: -0.114 local terms energy: -226.296450 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1156.310426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.310426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.910426 (E_RNA) where: Base-Base interactions energy: -669.378 where: short stacking energy: -283.725 Base-Backbone interact. energy: -0.524 local terms energy: -301.008374 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -81.470 Dist. restrs. and SS energy: -185.400 (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: 100 Temperature: 0.950000 Total energy: -1109.848408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.848408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.248408 (E_RNA) where: Base-Base interactions energy: -635.428 where: short stacking energy: -270.940 Base-Backbone interact. energy: -0.457 local terms energy: -308.363077 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -61.917 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -82.974 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1104.004025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.004025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.804025 (E_RNA) where: Base-Base interactions energy: -639.500 where: short stacking energy: -255.288 Base-Backbone interact. energy: -0.477 local terms energy: -276.826875 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1080.626044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.026044 (E_RNA) where: Base-Base interactions energy: -628.295 where: short stacking energy: -269.504 Base-Backbone interact. energy: -2.601 local terms energy: -266.130051 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -79.600 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1052.176840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.176840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.176840 (E_RNA) where: Base-Base interactions energy: -590.712 where: short stacking energy: -236.439 Base-Backbone interact. energy: -1.611 local terms energy: -279.854399 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1017.059853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.059853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.859853 (E_RNA) where: Base-Base interactions energy: -576.544 where: short stacking energy: -225.391 Base-Backbone interact. energy: -1.853 local terms energy: -251.462418 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -947.469995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.469995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.269995 (E_RNA) where: Base-Base interactions energy: -513.427 where: short stacking energy: -204.397 Base-Backbone interact. energy: -1.492 local terms energy: -245.351143 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -933.999429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.999429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.799429 (E_RNA) where: Base-Base interactions energy: -521.450 where: short stacking energy: -204.447 Base-Backbone interact. energy: 0.467 local terms energy: -234.816260 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -915.476384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.476384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.676384 (E_RNA) where: Base-Base interactions energy: -514.797 where: short stacking energy: -210.423 Base-Backbone interact. energy: 1.100 local terms energy: -219.979645 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -844.273582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.273582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.873582 (E_RNA) where: Base-Base interactions energy: -450.765 where: short stacking energy: -182.535 Base-Backbone interact. energy: -1.217 local terms energy: -224.891748 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -167.400 (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: 101 Temperature: 0.900000 Total energy: -1159.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.601200 (E_RNA) where: Base-Base interactions energy: -662.310 where: short stacking energy: -282.584 Base-Backbone interact. energy: -0.567 local terms energy: -312.724515 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1127.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.429255 (E_RNA) where: Base-Base interactions energy: -651.694 where: short stacking energy: -277.085 Base-Backbone interact. energy: 0.258 local terms energy: -308.992961 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -85.422 Dist. restrs. and SS energy: -167.400 (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: 101 Temperature: 1.000000 Total energy: -1106.521189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.521189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.921189 (E_RNA) where: Base-Base interactions energy: -635.908 where: short stacking energy: -264.296 Base-Backbone interact. energy: -2.962 local terms energy: -284.051523 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: -183.600 (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: 101 Temperature: 1.050000 Total energy: -1103.519748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.519748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.919748 (E_RNA) where: Base-Base interactions energy: -618.890 where: short stacking energy: -259.728 Base-Backbone interact. energy: -0.331 local terms energy: -300.698067 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -86.839 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1035.221800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.221800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.221800 (E_RNA) where: Base-Base interactions energy: -601.973 where: short stacking energy: -245.886 Base-Backbone interact. energy: -2.098 local terms energy: -260.150590 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1004.694718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.694718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.294718 (E_RNA) where: Base-Base interactions energy: -557.048 where: short stacking energy: -243.970 Base-Backbone interact. energy: 0.126 local terms energy: -262.372696 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -71.955 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -933.897126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.897126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.297126 (E_RNA) where: Base-Base interactions energy: -522.645 where: short stacking energy: -196.672 Base-Backbone interact. energy: 0.600 local terms energy: -228.252036 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -950.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.944913 (E_RNA) where: Base-Base interactions energy: -533.891 where: short stacking energy: -223.817 Base-Backbone interact. energy: -1.604 local terms energy: -240.450166 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -894.378182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.378182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.378182 (E_RNA) where: Base-Base interactions energy: -502.967 where: short stacking energy: -198.967 Base-Backbone interact. energy: 4.762 local terms energy: -216.173310 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -842.010798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.010798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.410798 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.242 local terms energy: -200.473925 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1154.177426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.177426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.577426 (E_RNA) where: Base-Base interactions energy: -673.367 where: short stacking energy: -286.400 Base-Backbone interact. energy: 1.298 local terms energy: -316.508227 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -69.265 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -86.953 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1138.883235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.883235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.683235 (E_RNA) where: Base-Base interactions energy: -649.164 where: short stacking energy: -280.138 Base-Backbone interact. energy: -0.701 local terms energy: -301.818113 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: -187.200 (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: 102 Temperature: 1.000000 Total energy: -1121.923321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.923321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.323321 (E_RNA) where: Base-Base interactions energy: -658.978 where: short stacking energy: -274.662 Base-Backbone interact. energy: -0.809 local terms energy: -278.536483 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: -183.600 (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: 102 Temperature: 1.050000 Total energy: -1091.087503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.087503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.287503 (E_RNA) where: Base-Base interactions energy: -625.046 where: short stacking energy: -272.779 Base-Backbone interact. energy: -0.500 local terms energy: -283.741544 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1042.194767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.194767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.994767 (E_RNA) where: Base-Base interactions energy: -605.822 where: short stacking energy: -250.488 Base-Backbone interact. energy: -2.082 local terms energy: -256.091209 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1024.244790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.244790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.044790 (E_RNA) where: Base-Base interactions energy: -582.294 where: short stacking energy: -230.563 Base-Backbone interact. energy: -1.672 local terms energy: -253.078227 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -972.907545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.907545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.307545 (E_RNA) where: Base-Base interactions energy: -525.168 where: short stacking energy: -217.451 Base-Backbone interact. energy: -0.629 local terms energy: -263.509970 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -938.795941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.795941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.395941 (E_RNA) where: Base-Base interactions energy: -526.124 where: short stacking energy: -214.003 Base-Backbone interact. energy: -1.831 local terms energy: -225.440722 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: -185.400 (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: 102 Temperature: 1.300000 Total energy: -885.010133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.210133 (E_RNA) where: Base-Base interactions energy: -486.511 where: short stacking energy: -183.278 Base-Backbone interact. energy: 5.103 local terms energy: -221.802087 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -883.845504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.845504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.045504 (E_RNA) where: Base-Base interactions energy: -503.712 where: short stacking energy: -198.540 Base-Backbone interact. energy: 1.343 local terms energy: -199.676447 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1136.248481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.248481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.048481 (E_RNA) where: Base-Base interactions energy: -669.535 where: short stacking energy: -300.107 Base-Backbone interact. energy: 3.587 local terms energy: -301.100578 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -88.314 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1115.632055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.632055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.432055 (E_RNA) where: Base-Base interactions energy: -654.508 where: short stacking energy: -268.073 Base-Backbone interact. energy: -0.978 local terms energy: -272.946482 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1103.937269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.937269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.737269 (E_RNA) where: Base-Base interactions energy: -626.204 where: short stacking energy: -264.365 Base-Backbone interact. energy: 0.703 local terms energy: -291.236233 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1073.096334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.096334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.496334 (E_RNA) where: Base-Base interactions energy: -616.029 where: short stacking energy: -249.691 Base-Backbone interact. energy: 0.013 local terms energy: -273.480825 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1021.782546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.782546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.582546 (E_RNA) where: Base-Base interactions energy: -590.905 where: short stacking energy: -230.709 Base-Backbone interact. energy: -0.383 local terms energy: -252.294723 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1015.911819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.911819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.511819 (E_RNA) where: Base-Base interactions energy: -573.894 where: short stacking energy: -240.886 Base-Backbone interact. energy: -1.358 local terms energy: -255.260050 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -962.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.118847 (E_RNA) where: Base-Base interactions energy: -529.174 where: short stacking energy: -210.610 Base-Backbone interact. energy: 5.400 local terms energy: -255.345163 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -927.721834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.721834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.121834 (E_RNA) where: Base-Base interactions energy: -517.605 where: short stacking energy: -201.143 Base-Backbone interact. energy: 0.114 local terms energy: -226.631616 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -880.125143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.125143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.125143 (E_RNA) where: Base-Base interactions energy: -486.756 where: short stacking energy: -186.239 Base-Backbone interact. energy: 0.281 local terms energy: -213.650470 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -906.194210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.194210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.394210 (E_RNA) where: Base-Base interactions energy: -510.997 where: short stacking energy: -193.806 Base-Backbone interact. energy: -0.631 local terms energy: -212.766296 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1143.050239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.050239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.850239 (E_RNA) where: Base-Base interactions energy: -661.495 where: short stacking energy: -288.709 Base-Backbone interact. energy: -1.613 local terms energy: -310.742476 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -86.226 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1109.062882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.062882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.662882 (E_RNA) where: Base-Base interactions energy: -633.703 where: short stacking energy: -264.746 Base-Backbone interact. energy: -1.579 local terms energy: -288.380592 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1091.498212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.498212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.898212 (E_RNA) where: Base-Base interactions energy: -629.212 where: short stacking energy: -263.191 Base-Backbone interact. energy: -0.306 local terms energy: -278.380426 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: -183.600 (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: 104 Temperature: 1.050000 Total energy: -1077.406099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.606099 (E_RNA) where: Base-Base interactions energy: -613.194 where: short stacking energy: -251.255 Base-Backbone interact. energy: -1.625 local terms energy: -280.787907 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1045.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.274524 (E_RNA) where: Base-Base interactions energy: -574.868 where: short stacking energy: -234.636 Base-Backbone interact. energy: -0.446 local terms energy: -286.961393 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: -183.600 (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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1006.100866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.100866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.300866 (E_RNA) where: Base-Base interactions energy: -570.994 where: short stacking energy: -224.049 Base-Backbone interact. energy: -1.990 local terms energy: -260.316554 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1012.222998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.222998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.822998 (E_RNA) where: Base-Base interactions energy: -566.108 where: short stacking energy: -236.556 Base-Backbone interact. energy: -1.808 local terms energy: -258.906826 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -931.283270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.283270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.483270 (E_RNA) where: Base-Base interactions energy: -521.861 where: short stacking energy: -205.141 Base-Backbone interact. energy: 3.182 local terms energy: -230.804941 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -924.537460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.537460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.737460 (E_RNA) where: Base-Base interactions energy: -512.339 where: short stacking energy: -191.437 Base-Backbone interact. energy: 3.859 local terms energy: -234.258212 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -838.869661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.869661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.269661 (E_RNA) where: Base-Base interactions energy: -450.476 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.640 local terms energy: -213.153498 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1126.862271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.862271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.262271 (E_RNA) where: Base-Base interactions energy: -654.319 where: short stacking energy: -292.782 Base-Backbone interact. energy: -1.216 local terms energy: -305.727020 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1107.117617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.717617 (E_RNA) where: Base-Base interactions energy: -623.383 where: short stacking energy: -247.325 Base-Backbone interact. energy: -2.336 local terms energy: -295.998285 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1089.973701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.973701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.773701 (E_RNA) where: Base-Base interactions energy: -612.259 where: short stacking energy: -256.037 Base-Backbone interact. energy: -0.557 local terms energy: -289.957717 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: -187.200 (S_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: 105 Temperature: 1.050000 Total energy: -1073.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.035863 (E_RNA) where: Base-Base interactions energy: -615.309 where: short stacking energy: -260.632 Base-Backbone interact. energy: -0.058 local terms energy: -274.668885 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1076.755191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.755191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.555191 (E_RNA) where: Base-Base interactions energy: -602.334 where: short stacking energy: -255.283 Base-Backbone interact. energy: -1.967 local terms energy: -285.254620 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1011.674412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.674412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.474412 (E_RNA) where: Base-Base interactions energy: -564.536 where: short stacking energy: -243.411 Base-Backbone interact. energy: 0.241 local terms energy: -269.179728 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: -178.200 (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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -989.938967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.938967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.938967 (E_RNA) where: Base-Base interactions energy: -565.748 where: short stacking energy: -228.182 Base-Backbone interact. energy: 0.055 local terms energy: -244.245924 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: -180.000 (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: 105 Temperature: 1.250000 Total energy: -928.568306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.568306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.168306 (E_RNA) where: Base-Base interactions energy: -504.921 where: short stacking energy: -196.214 Base-Backbone interact. energy: 1.329 local terms energy: -239.576262 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -893.026498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.026498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.626498 (E_RNA) where: Base-Base interactions energy: -497.587 where: short stacking energy: -193.343 Base-Backbone interact. energy: -3.803 local terms energy: -206.236493 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -849.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.205149 (E_RNA) where: Base-Base interactions energy: -468.380 where: short stacking energy: -168.577 Base-Backbone interact. energy: 1.174 local terms energy: -205.999489 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1163.635151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.635151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.435151 (E_RNA) where: Base-Base interactions energy: -686.502 where: short stacking energy: -316.258 Base-Backbone interact. energy: -0.002 local terms energy: -307.930304 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -89.928 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1128.666900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.666900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.266900 (E_RNA) where: Base-Base interactions energy: -647.039 where: short stacking energy: -269.514 Base-Backbone interact. energy: -0.827 local terms energy: -295.400631 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1103.763397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.363397 (E_RNA) where: Base-Base interactions energy: -625.893 where: short stacking energy: -261.169 Base-Backbone interact. energy: -0.097 local terms energy: -292.372791 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1093.248813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.248813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.048813 (E_RNA) where: Base-Base interactions energy: -643.295 where: short stacking energy: -262.015 Base-Backbone interact. energy: -0.067 local terms energy: -262.686164 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1043.604975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.604975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.204975 (E_RNA) where: Base-Base interactions energy: -586.598 where: short stacking energy: -236.746 Base-Backbone interact. energy: -0.551 local terms energy: -271.055277 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1008.426144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.426144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.226144 (E_RNA) where: Base-Base interactions energy: -553.972 where: short stacking energy: -222.139 Base-Backbone interact. energy: -0.962 local terms energy: -266.292265 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -949.699681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.699681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.899681 (E_RNA) where: Base-Base interactions energy: -555.606 where: short stacking energy: -208.568 Base-Backbone interact. energy: -3.992 local terms energy: -226.301904 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -961.466279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.466279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.866279 (E_RNA) where: Base-Base interactions energy: -532.604 where: short stacking energy: -219.911 Base-Backbone interact. energy: 0.463 local terms energy: -245.725360 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -845.527908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.527908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.927908 (E_RNA) where: Base-Base interactions energy: -489.285 where: short stacking energy: -188.740 Base-Backbone interact. energy: 0.332 local terms energy: -181.975073 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: -174.600 (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: 106 Temperature: 1.350000 Total energy: -896.721532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.721532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.721532 (E_RNA) where: Base-Base interactions energy: -499.323 where: short stacking energy: -200.957 Base-Backbone interact. energy: 0.673 local terms energy: -218.072003 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1148.705435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.705435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.305435 (E_RNA) where: Base-Base interactions energy: -679.433 where: short stacking energy: -303.935 Base-Backbone interact. energy: -0.282 local terms energy: -301.591224 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -88.777 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1124.958744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.958744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.758744 (E_RNA) where: Base-Base interactions energy: -647.685 where: short stacking energy: -262.809 Base-Backbone interact. energy: 0.428 local terms energy: -290.501830 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1101.629497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.629497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.029497 (E_RNA) where: Base-Base interactions energy: -616.762 where: short stacking energy: -245.629 Base-Backbone interact. energy: -0.284 local terms energy: -300.983474 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -81.357 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1091.092341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.092341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.692341 (E_RNA) where: Base-Base interactions energy: -622.189 where: short stacking energy: -245.770 Base-Backbone interact. energy: -0.472 local terms energy: -283.031248 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: -185.400 (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: 107 Temperature: 1.100000 Total energy: -1025.694166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.694166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.494166 (E_RNA) where: Base-Base interactions energy: -586.197 where: short stacking energy: -240.352 Base-Backbone interact. energy: 2.060 local terms energy: -254.357033 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -991.501229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.501229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.701229 (E_RNA) where: Base-Base interactions energy: -552.461 where: short stacking energy: -219.086 Base-Backbone interact. energy: 1.795 local terms energy: -259.036080 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -962.380785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.380785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.580785 (E_RNA) where: Base-Base interactions energy: -564.639 where: short stacking energy: -215.549 Base-Backbone interact. energy: 0.335 local terms energy: -243.276783 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -917.870047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.870047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.270047 (E_RNA) where: Base-Base interactions energy: -502.720 where: short stacking energy: -195.284 Base-Backbone interact. energy: 0.523 local terms energy: -232.073026 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -871.038120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.038120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.238120 (E_RNA) where: Base-Base interactions energy: -475.119 where: short stacking energy: -183.088 Base-Backbone interact. energy: 1.561 local terms energy: -215.680191 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -879.006189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.006189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.806189 (E_RNA) where: Base-Base interactions energy: -489.797 where: short stacking energy: -194.615 Base-Backbone interact. energy: -1.415 local terms energy: -209.594393 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1137.855781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.855781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.655781 (E_RNA) where: Base-Base interactions energy: -663.774 where: short stacking energy: -297.800 Base-Backbone interact. energy: 1.062 local terms energy: -305.944364 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1117.170420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.170420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.770420 (E_RNA) where: Base-Base interactions energy: -640.385 where: short stacking energy: -267.662 Base-Backbone interact. energy: 0.401 local terms energy: -291.786561 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1101.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.847592 (E_RNA) where: Base-Base interactions energy: -634.390 where: short stacking energy: -270.766 Base-Backbone interact. energy: -1.056 local terms energy: -282.401764 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1081.005128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.005128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.805128 (E_RNA) where: Base-Base interactions energy: -626.136 where: short stacking energy: -268.309 Base-Backbone interact. energy: 0.246 local terms energy: -267.915062 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -79.308 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1018.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.683272 (E_RNA) where: Base-Base interactions energy: -561.048 where: short stacking energy: -239.120 Base-Backbone interact. energy: 4.150 local terms energy: -274.785117 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1013.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.312954 (E_RNA) where: Base-Base interactions energy: -579.856 where: short stacking energy: -240.276 Base-Backbone interact. energy: 1.308 local terms energy: -251.765184 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -64.168 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -957.433100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.433100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.833100 (E_RNA) where: Base-Base interactions energy: -540.164 where: short stacking energy: -211.509 Base-Backbone interact. energy: 0.083 local terms energy: -233.751834 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -979.760038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.760038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.760038 (E_RNA) where: Base-Base interactions energy: -566.432 where: short stacking energy: -238.008 Base-Backbone interact. energy: 0.948 local terms energy: -243.276248 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -894.213655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.213655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.013655 (E_RNA) where: Base-Base interactions energy: -488.426 where: short stacking energy: -185.563 Base-Backbone interact. energy: 1.879 local terms energy: -229.466972 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -884.612110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.612110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.812110 (E_RNA) where: Base-Base interactions energy: -468.995 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.939 local terms energy: -232.878281 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1152.380756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.380756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.980756 (E_RNA) where: Base-Base interactions energy: -672.644 where: short stacking energy: -293.253 Base-Backbone interact. energy: -1.268 local terms energy: -311.069295 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -93.526 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1134.467032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.467032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.267032 (E_RNA) where: Base-Base interactions energy: -646.222 where: short stacking energy: -271.491 Base-Backbone interact. energy: 0.154 local terms energy: -301.198824 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: -187.200 (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: 109 Temperature: 1.000000 Total energy: -1123.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.955955 (E_RNA) where: Base-Base interactions energy: -637.813 where: short stacking energy: -259.196 Base-Backbone interact. energy: 1.575 local terms energy: -305.718022 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -79.179 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1084.312732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.312732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.912732 (E_RNA) where: Base-Base interactions energy: -621.632 where: short stacking energy: -251.215 Base-Backbone interact. energy: 1.643 local terms energy: -278.924240 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1020.893728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.893728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.693728 (E_RNA) where: Base-Base interactions energy: -580.135 where: short stacking energy: -237.022 Base-Backbone interact. energy: 0.402 local terms energy: -253.961031 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1028.259792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.259792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.859792 (E_RNA) where: Base-Base interactions energy: -579.390 where: short stacking energy: -240.553 Base-Backbone interact. energy: 2.169 local terms energy: -265.638995 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -970.053532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.053532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.653532 (E_RNA) where: Base-Base interactions energy: -550.694 where: short stacking energy: -198.172 Base-Backbone interact. energy: -0.644 local terms energy: -233.315214 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -897.650924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.850924 (E_RNA) where: Base-Base interactions energy: -503.480 where: short stacking energy: -209.439 Base-Backbone interact. energy: -0.264 local terms energy: -212.106269 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -912.439486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.439486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.239486 (E_RNA) where: Base-Base interactions energy: -516.110 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.455 local terms energy: -226.674513 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -850.913311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.913311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.113311 (E_RNA) where: Base-Base interactions energy: -458.886 where: short stacking energy: -184.592 Base-Backbone interact. energy: -0.056 local terms energy: -210.171832 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1152.102673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.102673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.302673 (E_RNA) where: Base-Base interactions energy: -673.061 where: short stacking energy: -303.588 Base-Backbone interact. energy: 0.366 local terms energy: -315.607726 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1115.468617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.468617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.268617 (E_RNA) where: Base-Base interactions energy: -636.639 where: short stacking energy: -275.669 Base-Backbone interact. energy: -0.549 local terms energy: -291.080805 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -80.092 Dist. restrs. and SS energy: -187.200 (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: 110 Temperature: 1.000000 Total energy: -1120.352477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.352477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.952477 (E_RNA) where: Base-Base interactions energy: -647.142 where: short stacking energy: -267.587 Base-Backbone interact. energy: 1.006 local terms energy: -288.816444 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -80.968 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1100.809651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.809651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.009651 (E_RNA) where: Base-Base interactions energy: -630.310 where: short stacking energy: -270.787 Base-Backbone interact. energy: -1.165 local terms energy: -287.534695 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -82.598 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1062.124133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.124133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.724133 (E_RNA) where: Base-Base interactions energy: -607.227 where: short stacking energy: -254.536 Base-Backbone interact. energy: -0.039 local terms energy: -269.458435 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -60.045 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -76.301 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -992.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.785376 (E_RNA) where: Base-Base interactions energy: -572.680 where: short stacking energy: -234.224 Base-Backbone interact. energy: -1.282 local terms energy: -232.823586 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -998.451511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.451511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.851511 (E_RNA) where: Base-Base interactions energy: -575.585 where: short stacking energy: -218.996 Base-Backbone interact. energy: -1.438 local terms energy: -237.828004 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -911.731291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.931291 (E_RNA) where: Base-Base interactions energy: -509.318 where: short stacking energy: -195.171 Base-Backbone interact. energy: 0.998 local terms energy: -221.611030 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -932.205679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.205679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.605679 (E_RNA) where: Base-Base interactions energy: -520.291 where: short stacking energy: -217.520 Base-Backbone interact. energy: -0.945 local terms energy: -236.369428 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: -174.600 (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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -856.923149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.923149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.323149 (E_RNA) where: Base-Base interactions energy: -456.049 where: short stacking energy: -184.401 Base-Backbone interact. energy: 2.757 local terms energy: -220.030929 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1140.476157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.476157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.476157 (E_RNA) where: Base-Base interactions energy: -667.537 where: short stacking energy: -289.880 Base-Backbone interact. energy: -0.818 local terms energy: -310.122071 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -88.835 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1134.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.886909 (E_RNA) where: Base-Base interactions energy: -654.992 where: short stacking energy: -273.777 Base-Backbone interact. energy: -2.024 local terms energy: -289.871083 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1104.269831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.269831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.469831 (E_RNA) where: Base-Base interactions energy: -640.389 where: short stacking energy: -265.283 Base-Backbone interact. energy: -0.797 local terms energy: -281.283883 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1086.485172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.485172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.285172 (E_RNA) where: Base-Base interactions energy: -629.041 where: short stacking energy: -260.715 Base-Backbone interact. energy: -1.875 local terms energy: -268.369109 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1034.672451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.672451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.672451 (E_RNA) where: Base-Base interactions energy: -584.342 where: short stacking energy: -246.504 Base-Backbone interact. energy: -1.058 local terms energy: -269.272238 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -998.261686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.261686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.261686 (E_RNA) where: Base-Base interactions energy: -546.917 where: short stacking energy: -227.822 Base-Backbone interact. energy: -2.045 local terms energy: -269.299348 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -180.000 (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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -955.851468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.851468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.451468 (E_RNA) where: Base-Base interactions energy: -514.002 where: short stacking energy: -206.664 Base-Backbone interact. energy: -0.563 local terms energy: -255.885718 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -918.777898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.777898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.377898 (E_RNA) where: Base-Base interactions energy: -527.454 where: short stacking energy: -203.992 Base-Backbone interact. energy: -2.084 local terms energy: -221.839288 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: -167.400 (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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -909.110843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.110843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.910843 (E_RNA) where: Base-Base interactions energy: -506.744 where: short stacking energy: -198.768 Base-Backbone interact. energy: 0.387 local terms energy: -224.554401 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -887.578189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.578189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.178189 (E_RNA) where: Base-Base interactions energy: -498.758 where: short stacking energy: -180.852 Base-Backbone interact. energy: -2.672 local terms energy: -200.747486 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1150.846112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.846112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.646112 (E_RNA) where: Base-Base interactions energy: -673.846 where: short stacking energy: -274.598 Base-Backbone interact. energy: -0.944 local terms energy: -288.856258 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -84.774 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1110.872512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.872512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.872512 (E_RNA) where: Base-Base interactions energy: -642.660 where: short stacking energy: -278.007 Base-Backbone interact. energy: 0.562 local terms energy: -306.774093 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -85.049 Dist. restrs. and SS energy: -162.000 (S_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: 112 Temperature: 1.000000 Total energy: -1115.226424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.226424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.626424 (E_RNA) where: Base-Base interactions energy: -632.935 where: short stacking energy: -258.858 Base-Backbone interact. energy: -1.204 local terms energy: -297.487141 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1075.706895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.306895 (E_RNA) where: Base-Base interactions energy: -619.418 where: short stacking energy: -255.238 Base-Backbone interact. energy: -2.714 local terms energy: -268.175555 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1026.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.186504 (E_RNA) where: Base-Base interactions energy: -589.352 where: short stacking energy: -239.525 Base-Backbone interact. energy: -0.067 local terms energy: -249.766910 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1030.520108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.520108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.320108 (E_RNA) where: Base-Base interactions energy: -587.519 where: short stacking energy: -234.370 Base-Backbone interact. energy: 0.530 local terms energy: -256.331353 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -979.276176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.276176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.876176 (E_RNA) where: Base-Base interactions energy: -555.567 where: short stacking energy: -221.854 Base-Backbone interact. energy: -0.844 local terms energy: -246.465346 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -934.385273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.385273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.785273 (E_RNA) where: Base-Base interactions energy: -498.612 where: short stacking energy: -195.418 Base-Backbone interact. energy: 4.960 local terms energy: -257.134220 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -884.120969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.120969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.120969 (E_RNA) where: Base-Base interactions energy: -498.966 where: short stacking energy: -195.712 Base-Backbone interact. energy: -0.480 local terms energy: -204.674700 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -866.373729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.373729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.973729 (E_RNA) where: Base-Base interactions energy: -462.521 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.519 local terms energy: -226.933389 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1146.226324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.226324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.826324 (E_RNA) where: Base-Base interactions energy: -648.500 where: short stacking energy: -268.451 Base-Backbone interact. energy: -0.917 local terms energy: -311.409584 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1117.273518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.273518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.473518 (E_RNA) where: Base-Base interactions energy: -649.850 where: short stacking energy: -285.091 Base-Backbone interact. energy: 2.596 local terms energy: -288.219138 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -85.856 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1103.004937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.004937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.804937 (E_RNA) where: Base-Base interactions energy: -635.475 where: short stacking energy: -272.100 Base-Backbone interact. energy: -1.028 local terms energy: -297.302349 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1082.588436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.588436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.988436 (E_RNA) where: Base-Base interactions energy: -629.224 where: short stacking energy: -244.813 Base-Backbone interact. energy: -0.551 local terms energy: -269.213391 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1019.761750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.761750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.161750 (E_RNA) where: Base-Base interactions energy: -573.903 where: short stacking energy: -231.225 Base-Backbone interact. energy: -0.632 local terms energy: -261.626172 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1021.070083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.070083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.870083 (E_RNA) where: Base-Base interactions energy: -581.271 where: short stacking energy: -250.944 Base-Backbone interact. energy: -0.212 local terms energy: -252.387683 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -976.018425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.018425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.618425 (E_RNA) where: Base-Base interactions energy: -560.810 where: short stacking energy: -225.040 Base-Backbone interact. energy: -0.514 local terms energy: -238.293629 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -931.066715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.066715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.866715 (E_RNA) where: Base-Base interactions energy: -508.825 where: short stacking energy: -199.189 Base-Backbone interact. energy: 1.088 local terms energy: -236.129452 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -54.753 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -897.336162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.336162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.136162 (E_RNA) where: Base-Base interactions energy: -493.607 where: short stacking energy: -191.537 Base-Backbone interact. energy: 0.320 local terms energy: -225.849383 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -878.408481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.408481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.208481 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -210.776 Base-Backbone interact. energy: 0.761 local terms energy: -191.275673 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1148.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.269014 (E_RNA) where: Base-Base interactions energy: -648.856 where: short stacking energy: -270.349 Base-Backbone interact. energy: -4.755 local terms energy: -309.658811 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -72.710 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1140.265397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.265397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.065397 (E_RNA) where: Base-Base interactions energy: -649.977 where: short stacking energy: -269.433 Base-Backbone interact. energy: -1.481 local terms energy: -301.607296 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1103.860341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.860341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.460341 (E_RNA) where: Base-Base interactions energy: -634.831 where: short stacking energy: -256.142 Base-Backbone interact. energy: 0.850 local terms energy: -284.479455 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -75.492 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1074.641544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.641544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.041544 (E_RNA) where: Base-Base interactions energy: -624.439 where: short stacking energy: -274.069 Base-Backbone interact. energy: -0.503 local terms energy: -284.099529 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1021.153966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.153966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.353966 (E_RNA) where: Base-Base interactions energy: -584.718 where: short stacking energy: -237.160 Base-Backbone interact. energy: -0.933 local terms energy: -253.703350 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1025.435714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.435714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.635714 (E_RNA) where: Base-Base interactions energy: -594.391 where: short stacking energy: -252.234 Base-Backbone interact. energy: 0.721 local terms energy: -249.966151 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -986.121160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.121160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.721160 (E_RNA) where: Base-Base interactions energy: -559.686 where: short stacking energy: -228.067 Base-Backbone interact. energy: -1.187 local terms energy: -248.847566 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -911.847081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.847081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.247081 (E_RNA) where: Base-Base interactions energy: -501.811 where: short stacking energy: -196.351 Base-Backbone interact. energy: -1.132 local terms energy: -234.303969 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -891.249444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.249444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.649444 (E_RNA) where: Base-Base interactions energy: -502.227 where: short stacking energy: -189.682 Base-Backbone interact. energy: 1.995 local terms energy: -207.418008 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: -183.600 (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: 114 Temperature: 1.350000 Total energy: -861.664732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.664732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.864732 (E_RNA) where: Base-Base interactions energy: -473.315 where: short stacking energy: -188.841 Base-Backbone interact. energy: 2.304 local terms energy: -208.853745 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1146.337309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.337309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.137309 (E_RNA) where: Base-Base interactions energy: -656.244 where: short stacking energy: -280.273 Base-Backbone interact. energy: -1.755 local terms energy: -301.139079 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -87.723 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1122.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.574870 (E_RNA) where: Base-Base interactions energy: -640.206 where: short stacking energy: -263.799 Base-Backbone interact. energy: 0.244 local terms energy: -295.613148 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -78.131 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1116.355957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.355957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.755957 (E_RNA) where: Base-Base interactions energy: -634.288 where: short stacking energy: -269.356 Base-Backbone interact. energy: -1.021 local terms energy: -297.446824 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -63.919 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1080.329862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.329862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.729862 (E_RNA) where: Base-Base interactions energy: -614.475 where: short stacking energy: -275.785 Base-Backbone interact. energy: -0.003 local terms energy: -300.252325 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -84.117 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1005.129672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.129672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.329672 (E_RNA) where: Base-Base interactions energy: -572.687 where: short stacking energy: -233.447 Base-Backbone interact. energy: 0.016 local terms energy: -250.658270 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: -181.800 (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: 115 Temperature: 1.150000 Total energy: -1018.012868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.012868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.012868 (E_RNA) where: Base-Base interactions energy: -592.639 where: short stacking energy: -235.507 Base-Backbone interact. energy: -1.108 local terms energy: -244.265734 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1019.209044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.209044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.809044 (E_RNA) where: Base-Base interactions energy: -580.335 where: short stacking energy: -236.408 Base-Backbone interact. energy: 0.026 local terms energy: -253.500273 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -948.308914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.308914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508914 (E_RNA) where: Base-Base interactions energy: -526.871 where: short stacking energy: -203.980 Base-Backbone interact. energy: 4.656 local terms energy: -244.294049 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -904.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.128335 (E_RNA) where: Base-Base interactions energy: -511.070 where: short stacking energy: -205.334 Base-Backbone interact. energy: 1.445 local terms energy: -211.503343 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -183.600 (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: 115 Temperature: 1.350000 Total energy: -874.598581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.598581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.998581 (E_RNA) where: Base-Base interactions energy: -487.385 where: short stacking energy: -186.774 Base-Backbone interact. energy: 0.467 local terms energy: -204.080489 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1158.939278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.939278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.339278 (E_RNA) where: Base-Base interactions energy: -672.176 where: short stacking energy: -279.948 Base-Backbone interact. energy: 0.216 local terms energy: -303.379656 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -63.079 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1113.913957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.913957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.513957 (E_RNA) where: Base-Base interactions energy: -636.963 where: short stacking energy: -270.715 Base-Backbone interact. energy: -0.350 local terms energy: -291.201130 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -76.005 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1104.540464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.540464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.140464 (E_RNA) where: Base-Base interactions energy: -632.690 where: short stacking energy: -268.578 Base-Backbone interact. energy: 1.750 local terms energy: -306.200974 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: -167.400 (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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1096.139643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.139643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.539643 (E_RNA) where: Base-Base interactions energy: -637.125 where: short stacking energy: -261.559 Base-Backbone interact. energy: -0.893 local terms energy: -274.521882 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1044.888871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.888871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.688871 (E_RNA) where: Base-Base interactions energy: -598.780 where: short stacking energy: -236.693 Base-Backbone interact. energy: -0.930 local terms energy: -266.979384 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -951.380342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.380342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.580342 (E_RNA) where: Base-Base interactions energy: -517.530 where: short stacking energy: -200.888 Base-Backbone interact. energy: 5.475 local terms energy: -257.526038 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -983.792636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.792636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.392636 (E_RNA) where: Base-Base interactions energy: -549.486 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.428 local terms energy: -248.479336 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -920.801425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.801425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.201425 (E_RNA) where: Base-Base interactions energy: -514.779 where: short stacking energy: -199.823 Base-Backbone interact. energy: -0.451 local terms energy: -221.971396 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -901.356360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.356360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.956360 (E_RNA) where: Base-Base interactions energy: -517.022 where: short stacking energy: -195.106 Base-Backbone interact. energy: 2.672 local terms energy: -201.606854 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: -185.400 (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: 116 Temperature: 1.350000 Total energy: -850.637705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.637705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.437705 (E_RNA) where: Base-Base interactions energy: -450.635 where: short stacking energy: -162.397 Base-Backbone interact. energy: 0.976 local terms energy: -213.778977 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1162.281612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.281612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.081612 (E_RNA) where: Base-Base interactions energy: -678.485 where: short stacking energy: -288.621 Base-Backbone interact. energy: -0.156 local terms energy: -296.440127 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1138.738776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.738776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.338776 (E_RNA) where: Base-Base interactions energy: -666.220 where: short stacking energy: -292.829 Base-Backbone interact. energy: -0.606 local terms energy: -304.512168 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -91.691 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1097.784815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.784815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.184815 (E_RNA) where: Base-Base interactions energy: -623.915 where: short stacking energy: -265.068 Base-Backbone interact. energy: -0.500 local terms energy: -289.770430 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -87.209 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1053.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.357932 (E_RNA) where: Base-Base interactions energy: -625.977 where: short stacking energy: -251.326 Base-Backbone interact. energy: -0.513 local terms energy: -248.867205 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: -178.200 (S_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: 117 Temperature: 1.100000 Total energy: -1060.579873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.579873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.179873 (E_RNA) where: Base-Base interactions energy: -605.127 where: short stacking energy: -230.313 Base-Backbone interact. energy: -1.283 local terms energy: -268.769979 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: -185.400 (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: 117 Temperature: 1.150000 Total energy: -1010.681052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.681052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.881052 (E_RNA) where: Base-Base interactions energy: -573.331 where: short stacking energy: -237.475 Base-Backbone interact. energy: -0.488 local terms energy: -255.061660 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -954.459624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.459624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.259624 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -208.423 Base-Backbone interact. energy: -0.366 local terms energy: -233.408675 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -909.409356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.409356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.409356 (E_RNA) where: Base-Base interactions energy: -506.934 where: short stacking energy: -198.430 Base-Backbone interact. energy: 4.352 local terms energy: -226.827703 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -916.083608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.083608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.683608 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -199.096 Base-Backbone interact. energy: 2.593 local terms energy: -225.309478 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: -185.400 (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: 117 Temperature: 1.350000 Total energy: -855.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.149430 (E_RNA) where: Base-Base interactions energy: -482.857 where: short stacking energy: -173.243 Base-Backbone interact. energy: 1.335 local terms energy: -188.627501 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1146.878892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.878892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.678892 (E_RNA) where: Base-Base interactions energy: -660.993 where: short stacking energy: -294.923 Base-Backbone interact. energy: -0.644 local terms energy: -316.041331 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1139.940280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.940280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.140280 (E_RNA) where: Base-Base interactions energy: -638.195 where: short stacking energy: -269.898 Base-Backbone interact. energy: -0.140 local terms energy: -319.805720 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -71.093 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1123.084746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.084746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.684746 (E_RNA) where: Base-Base interactions energy: -648.679 where: short stacking energy: -270.144 Base-Backbone interact. energy: -0.430 local terms energy: -288.575454 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1032.419398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.419398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.819398 (E_RNA) where: Base-Base interactions energy: -578.920 where: short stacking energy: -234.646 Base-Backbone interact. energy: 1.117 local terms energy: -280.016262 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1059.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.104330 (E_RNA) where: Base-Base interactions energy: -607.463 where: short stacking energy: -251.450 Base-Backbone interact. energy: -0.943 local terms energy: -267.699097 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1016.757925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.757925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.157925 (E_RNA) where: Base-Base interactions energy: -587.966 where: short stacking energy: -245.157 Base-Backbone interact. energy: -1.205 local terms energy: -243.986346 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -70.416 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -944.723162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.723162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.723162 (E_RNA) where: Base-Base interactions energy: -526.459 where: short stacking energy: -205.387 Base-Backbone interact. energy: -1.798 local terms energy: -236.466795 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: -180.000 (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: 118 Temperature: 1.250000 Total energy: -879.889299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.889299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.689299 (E_RNA) where: Base-Base interactions energy: -495.006 where: short stacking energy: -181.595 Base-Backbone interact. energy: 9.191 local terms energy: -215.874332 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -907.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.547364 (E_RNA) where: Base-Base interactions energy: -520.857 where: short stacking energy: -194.035 Base-Backbone interact. energy: -0.872 local terms energy: -203.817726 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -850.077279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.077279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.877279 (E_RNA) where: Base-Base interactions energy: -470.895 where: short stacking energy: -174.080 Base-Backbone interact. energy: 4.959 local terms energy: -205.941541 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1134.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.248705 (E_RNA) where: Base-Base interactions energy: -660.926 where: short stacking energy: -280.993 Base-Backbone interact. energy: -0.386 local terms energy: -303.936552 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: -169.200 (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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1122.084396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.084396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.684396 (E_RNA) where: Base-Base interactions energy: -638.780 where: short stacking energy: -254.801 Base-Backbone interact. energy: -1.378 local terms energy: -296.526004 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -81.008 Dist. restrs. and SS energy: -185.400 (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: 119 Temperature: 1.000000 Total energy: -1109.077677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.077677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.677677 (E_RNA) where: Base-Base interactions energy: -640.693 where: short stacking energy: -250.630 Base-Backbone interact. energy: -0.427 local terms energy: -282.557362 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1064.418667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.418667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.818667 (E_RNA) where: Base-Base interactions energy: -613.842 where: short stacking energy: -253.516 Base-Backbone interact. energy: -0.139 local terms energy: -266.837261 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1039.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.638673 (E_RNA) where: Base-Base interactions energy: -591.503 where: short stacking energy: -238.648 Base-Backbone interact. energy: -0.249 local terms energy: -270.886496 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: -176.400 (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: 119 Temperature: 1.150000 Total energy: -1012.091022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.091022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.491022 (E_RNA) where: Base-Base interactions energy: -578.855 where: short stacking energy: -242.769 Base-Backbone interact. energy: 1.818 local terms energy: -251.454333 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -945.395445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.395445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.995445 (E_RNA) where: Base-Base interactions energy: -518.085 where: short stacking energy: -201.708 Base-Backbone interact. energy: -3.274 local terms energy: -238.636980 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -914.562092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.562092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.562092 (E_RNA) where: Base-Base interactions energy: -518.345 where: short stacking energy: -205.540 Base-Backbone interact. energy: -0.970 local terms energy: -215.246372 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -870.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.647267 (E_RNA) where: Base-Base interactions energy: -487.033 where: short stacking energy: -191.155 Base-Backbone interact. energy: 1.192 local terms energy: -204.806582 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -865.074694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.074694 (E_RNA) where: Base-Base interactions energy: -486.584 where: short stacking energy: -181.111 Base-Backbone interact. energy: 1.601 local terms energy: -200.091268 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1147.267825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.267825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.067825 (E_RNA) where: Base-Base interactions energy: -660.859 where: short stacking energy: -279.367 Base-Backbone interact. energy: -1.037 local terms energy: -298.172111 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1117.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.227158 (E_RNA) where: Base-Base interactions energy: -656.668 where: short stacking energy: -286.222 Base-Backbone interact. energy: -0.824 local terms energy: -290.734597 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -86.191 Dist. restrs. and SS energy: -169.200 (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: 120 Temperature: 1.000000 Total energy: -1136.661306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.661306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.061306 (E_RNA) where: Base-Base interactions energy: -645.138 where: short stacking energy: -271.965 Base-Backbone interact. energy: -1.104 local terms energy: -306.819170 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -47.624 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1071.507981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.507981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.107981 (E_RNA) where: Base-Base interactions energy: -597.880 where: short stacking energy: -265.226 Base-Backbone interact. energy: -0.628 local terms energy: -287.600512 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1037.245358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.245358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.845358 (E_RNA) where: Base-Base interactions energy: -606.316 where: short stacking energy: -243.891 Base-Backbone interact. energy: -0.535 local terms energy: -253.993688 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: -176.400 (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: 120 Temperature: 1.150000 Total energy: -1021.726412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.726412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.726412 (E_RNA) where: Base-Base interactions energy: -584.515 where: short stacking energy: -232.224 Base-Backbone interact. energy: -0.592 local terms energy: -256.619943 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -75.288 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -959.217420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.217420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.417420 (E_RNA) where: Base-Base interactions energy: -525.853 where: short stacking energy: -200.253 Base-Backbone interact. energy: -0.256 local terms energy: -251.308473 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -927.329138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.329138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.729138 (E_RNA) where: Base-Base interactions energy: -520.242 where: short stacking energy: -194.006 Base-Backbone interact. energy: 1.010 local terms energy: -224.497234 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -859.526718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.526718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.526718 (E_RNA) where: Base-Base interactions energy: -477.197 where: short stacking energy: -170.528 Base-Backbone interact. energy: 4.256 local terms energy: -206.585460 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -893.556986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.556986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956986 (E_RNA) where: Base-Base interactions energy: -504.337 where: short stacking energy: -186.669 Base-Backbone interact. energy: -2.561 local terms energy: -203.059552 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1153.780555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.180555 (E_RNA) where: Base-Base interactions energy: -677.625 where: short stacking energy: -281.603 Base-Backbone interact. energy: -0.401 local terms energy: -292.155170 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -48.032 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1132.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.305497 (E_RNA) where: Base-Base interactions energy: -638.064 where: short stacking energy: -271.304 Base-Backbone interact. energy: -0.439 local terms energy: -306.802794 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -82.484 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1090.604058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.204058 (E_RNA) where: Base-Base interactions energy: -623.974 where: short stacking energy: -284.692 Base-Backbone interact. energy: 1.278 local terms energy: -300.507962 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -81.271 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1071.965051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.965051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.765051 (E_RNA) where: Base-Base interactions energy: -635.785 where: short stacking energy: -260.827 Base-Backbone interact. energy: -0.020 local terms energy: -257.960178 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -59.653 Dist. restrs. and SS energy: -178.200 (S_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: 121 Temperature: 1.100000 Total energy: -1048.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.608872 (E_RNA) where: Base-Base interactions energy: -600.864 where: short stacking energy: -248.006 Base-Backbone interact. energy: -0.574 local terms energy: -265.171560 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1024.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.992200 (E_RNA) where: Base-Base interactions energy: -597.665 where: short stacking energy: -254.521 Base-Backbone interact. energy: 0.292 local terms energy: -239.619071 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -70.590 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -958.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.155184 (E_RNA) where: Base-Base interactions energy: -541.606 where: short stacking energy: -215.884 Base-Backbone interact. energy: -1.036 local terms energy: -230.513644 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -925.833351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.833351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.233351 (E_RNA) where: Base-Base interactions energy: -518.430 where: short stacking energy: -208.003 Base-Backbone interact. energy: 2.705 local terms energy: -226.508845 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -893.372639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.372639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.772639 (E_RNA) where: Base-Base interactions energy: -512.458 where: short stacking energy: -190.075 Base-Backbone interact. energy: 8.686 local terms energy: -215.000099 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: -174.600 (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: 121 Temperature: 1.350000 Total energy: -881.009936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.009936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.209936 (E_RNA) where: Base-Base interactions energy: -474.171 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.656 local terms energy: -224.382947 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1142.114071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.114071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.514071 (E_RNA) where: Base-Base interactions energy: -659.141 where: short stacking energy: -275.883 Base-Backbone interact. energy: -0.674 local terms energy: -298.699021 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1116.088268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.088268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.088268 (E_RNA) where: Base-Base interactions energy: -649.486 where: short stacking energy: -271.909 Base-Backbone interact. energy: -1.251 local terms energy: -285.350887 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -78.174 Dist. restrs. and SS energy: -180.000 (S_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: 122 Temperature: 1.000000 Total energy: -1103.397415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.397415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.797415 (E_RNA) where: Base-Base interactions energy: -631.628 where: short stacking energy: -284.212 Base-Backbone interact. energy: -0.018 local terms energy: -306.151471 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1045.298014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.298014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.898014 (E_RNA) where: Base-Base interactions energy: -601.667 where: short stacking energy: -246.711 Base-Backbone interact. energy: -0.364 local terms energy: -266.866729 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1049.824139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.824139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.224139 (E_RNA) where: Base-Base interactions energy: -605.039 where: short stacking energy: -255.349 Base-Backbone interact. energy: -1.328 local terms energy: -259.856890 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -978.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.405734 (E_RNA) where: Base-Base interactions energy: -549.024 where: short stacking energy: -214.470 Base-Backbone interact. energy: 0.568 local terms energy: -245.950398 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -930.160609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.760609 (E_RNA) where: Base-Base interactions energy: -523.711 where: short stacking energy: -217.940 Base-Backbone interact. energy: 1.180 local terms energy: -231.229011 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -911.131015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.131015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.731015 (E_RNA) where: Base-Base interactions energy: -505.113 where: short stacking energy: -201.795 Base-Backbone interact. energy: 0.494 local terms energy: -221.112051 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -895.753686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.753686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.353686 (E_RNA) where: Base-Base interactions energy: -483.489 where: short stacking energy: -178.083 Base-Backbone interact. energy: -1.074 local terms energy: -225.791297 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -887.555662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.555662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.355662 (E_RNA) where: Base-Base interactions energy: -495.143 where: short stacking energy: -186.053 Base-Backbone interact. energy: 4.100 local terms energy: -218.312014 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1156.028040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.028040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.628040 (E_RNA) where: Base-Base interactions energy: -662.598 where: short stacking energy: -287.730 Base-Backbone interact. energy: -0.752 local terms energy: -307.278380 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -59.813 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: -185.400 (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: 123 Temperature: 0.950000 Total energy: -1113.837695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.837695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.837695 (E_RNA) where: Base-Base interactions energy: -635.053 where: short stacking energy: -263.898 Base-Backbone interact. energy: -1.277 local terms energy: -315.508201 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -90.356 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -1121.255432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.255432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.655432 (E_RNA) where: Base-Base interactions energy: -649.544 where: short stacking energy: -280.173 Base-Backbone interact. energy: -0.830 local terms energy: -287.281400 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1051.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.301033 (E_RNA) where: Base-Base interactions energy: -589.473 where: short stacking energy: -247.696 Base-Backbone interact. energy: -0.493 local terms energy: -279.335749 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1026.623865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.623865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.623865 (E_RNA) where: Base-Base interactions energy: -588.265 where: short stacking energy: -231.537 Base-Backbone interact. energy: -1.042 local terms energy: -257.316611 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -983.328174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.328174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.928174 (E_RNA) where: Base-Base interactions energy: -554.993 where: short stacking energy: -227.740 Base-Backbone interact. energy: 2.212 local terms energy: -245.147126 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -957.888823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.888823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.288823 (E_RNA) where: Base-Base interactions energy: -523.606 where: short stacking energy: -202.578 Base-Backbone interact. energy: -1.363 local terms energy: -249.319618 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -933.894224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.894224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.294224 (E_RNA) where: Base-Base interactions energy: -516.550 where: short stacking energy: -204.262 Base-Backbone interact. energy: -1.616 local terms energy: -241.127978 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -910.249941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.249941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.049941 (E_RNA) where: Base-Base interactions energy: -517.914 where: short stacking energy: -201.107 Base-Backbone interact. energy: -1.116 local terms energy: -213.019729 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -904.002909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.002909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.602909 (E_RNA) where: Base-Base interactions energy: -511.266 where: short stacking energy: -192.000 Base-Backbone interact. energy: -1.024 local terms energy: -206.312872 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1151.656912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.656912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.456912 (E_RNA) where: Base-Base interactions energy: -664.451 where: short stacking energy: -269.373 Base-Backbone interact. energy: -1.419 local terms energy: -298.586935 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1126.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.412863 (E_RNA) where: Base-Base interactions energy: -654.363 where: short stacking energy: -287.646 Base-Backbone interact. energy: -0.355 local terms energy: -305.694894 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1109.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.421301 (E_RNA) where: Base-Base interactions energy: -636.157 where: short stacking energy: -268.273 Base-Backbone interact. energy: -1.260 local terms energy: -285.004075 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1057.918572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.918572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.518572 (E_RNA) where: Base-Base interactions energy: -604.277 where: short stacking energy: -258.338 Base-Backbone interact. energy: -0.085 local terms energy: -268.156294 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1031.824914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.824914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.824914 (E_RNA) where: Base-Base interactions energy: -588.327 where: short stacking energy: -232.887 Base-Backbone interact. energy: -1.518 local terms energy: -261.979630 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -969.842038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.842038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.242038 (E_RNA) where: Base-Base interactions energy: -537.367 where: short stacking energy: -214.709 Base-Backbone interact. energy: 0.523 local terms energy: -249.398434 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -917.450465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.450465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.050465 (E_RNA) where: Base-Base interactions energy: -500.133 where: short stacking energy: -192.021 Base-Backbone interact. energy: -0.051 local terms energy: -231.866696 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -926.412837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.412837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.812837 (E_RNA) where: Base-Base interactions energy: -510.675 where: short stacking energy: -208.871 Base-Backbone interact. energy: 0.154 local terms energy: -232.292222 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -899.953880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.953880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.353880 (E_RNA) where: Base-Base interactions energy: -533.213 where: short stacking energy: -197.780 Base-Backbone interact. energy: 1.199 local terms energy: -184.339338 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -869.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.485688 (E_RNA) where: Base-Base interactions energy: -467.196 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.630 local terms energy: -223.660040 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1146.877537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.877537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.477537 (E_RNA) where: Base-Base interactions energy: -662.747 where: short stacking energy: -272.124 Base-Backbone interact. energy: -0.504 local terms energy: -298.226556 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -86.543 Dist. restrs. and SS energy: -185.400 (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: 125 Temperature: 0.950000 Total energy: -1124.329974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.329974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.729974 (E_RNA) where: Base-Base interactions energy: -656.479 where: short stacking energy: -282.388 Base-Backbone interact. energy: -0.228 local terms energy: -302.022270 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -91.737 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1093.636959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.636959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.636959 (E_RNA) where: Base-Base interactions energy: -615.158 where: short stacking energy: -261.224 Base-Backbone interact. energy: -0.013 local terms energy: -298.465337 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -79.514 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1061.301231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.301231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.101231 (E_RNA) where: Base-Base interactions energy: -586.810 where: short stacking energy: -248.901 Base-Backbone interact. energy: -1.121 local terms energy: -286.170521 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: -187.200 (S_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: 125 Temperature: 1.100000 Total energy: -1019.496531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.496531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.296531 (E_RNA) where: Base-Base interactions energy: -586.338 where: short stacking energy: -228.685 Base-Backbone interact. energy: -0.504 local terms energy: -263.454480 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -65.526 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -991.864042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.864042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.464042 (E_RNA) where: Base-Base interactions energy: -578.055 where: short stacking energy: -233.763 Base-Backbone interact. energy: 0.789 local terms energy: -229.198105 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -938.821229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.821229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.221229 (E_RNA) where: Base-Base interactions energy: -517.469 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.412 local terms energy: -237.341069 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -952.611998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.611998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.211998 (E_RNA) where: Base-Base interactions energy: -524.551 where: short stacking energy: -218.474 Base-Backbone interact. energy: 0.883 local terms energy: -243.544529 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -908.287013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.287013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.487013 (E_RNA) where: Base-Base interactions energy: -531.061 where: short stacking energy: -196.066 Base-Backbone interact. energy: -0.039 local terms energy: -195.387060 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -899.856862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.856862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.056862 (E_RNA) where: Base-Base interactions energy: -498.372 where: short stacking energy: -181.150 Base-Backbone interact. energy: 2.969 local terms energy: -222.654744 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1152.079333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.079333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.879333 (E_RNA) where: Base-Base interactions energy: -665.912 where: short stacking energy: -287.309 Base-Backbone interact. energy: -0.654 local terms energy: -298.313716 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -84.753 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1133.206323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.206323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.406323 (E_RNA) where: Base-Base interactions energy: -669.841 where: short stacking energy: -287.782 Base-Backbone interact. energy: -0.039 local terms energy: -299.526665 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -91.084 Dist. restrs. and SS energy: -163.800 (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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1107.383444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.383444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.183444 (E_RNA) where: Base-Base interactions energy: -630.511 where: short stacking energy: -271.141 Base-Backbone interact. energy: -0.948 local terms energy: -288.724742 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1051.999149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.999149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.399149 (E_RNA) where: Base-Base interactions energy: -595.078 where: short stacking energy: -249.529 Base-Backbone interact. energy: -2.101 local terms energy: -271.220131 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1052.204207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.204207 (E_RNA) where: Base-Base interactions energy: -626.879 where: short stacking energy: -265.141 Base-Backbone interact. energy: 5.569 local terms energy: -250.894541 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -976.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.796780 (E_RNA) where: Base-Base interactions energy: -540.903 where: short stacking energy: -236.975 Base-Backbone interact. energy: 3.367 local terms energy: -257.260393 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -937.513840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.513840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.913840 (E_RNA) where: Base-Base interactions energy: -523.097 where: short stacking energy: -199.853 Base-Backbone interact. energy: 0.435 local terms energy: -231.251647 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -938.897572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.897572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.497572 (E_RNA) where: Base-Base interactions energy: -533.356 where: short stacking energy: -210.038 Base-Backbone interact. energy: -2.503 local terms energy: -217.639058 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -913.190531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.190531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.590531 (E_RNA) where: Base-Base interactions energy: -523.272 where: short stacking energy: -200.618 Base-Backbone interact. energy: -1.812 local terms energy: -204.506671 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -879.262838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.262838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.462838 (E_RNA) where: Base-Base interactions energy: -490.580 where: short stacking energy: -188.421 Base-Backbone interact. energy: 0.192 local terms energy: -207.075188 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1162.657990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.657990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.457990 (E_RNA) where: Base-Base interactions energy: -673.852 where: short stacking energy: -288.699 Base-Backbone interact. energy: 1.140 local terms energy: -302.746777 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1117.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.687966 (E_RNA) where: Base-Base interactions energy: -640.186 where: short stacking energy: -263.745 Base-Backbone interact. energy: 0.179 local terms energy: -290.681704 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -79.053 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1098.448407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.448407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.648407 (E_RNA) where: Base-Base interactions energy: -655.798 where: short stacking energy: -281.159 Base-Backbone interact. energy: -1.240 local terms energy: -277.609917 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1049.955317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.955317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.955317 (E_RNA) where: Base-Base interactions energy: -596.680 where: short stacking energy: -245.874 Base-Backbone interact. energy: 2.409 local terms energy: -275.684430 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1035.763945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.763945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.363945 (E_RNA) where: Base-Base interactions energy: -600.864 where: short stacking energy: -240.317 Base-Backbone interact. energy: -0.694 local terms energy: -257.805046 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: -176.400 (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: 127 Temperature: 1.150000 Total energy: -1003.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.708067 (E_RNA) where: Base-Base interactions energy: -558.456 where: short stacking energy: -232.384 Base-Backbone interact. energy: -0.713 local terms energy: -262.539239 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -945.171216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.171216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.771216 (E_RNA) where: Base-Base interactions energy: -525.188 where: short stacking energy: -213.009 Base-Backbone interact. energy: -1.595 local terms energy: -232.987890 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -934.922512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.922512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.922512 (E_RNA) where: Base-Base interactions energy: -522.303 where: short stacking energy: -207.581 Base-Backbone interact. energy: -0.870 local terms energy: -231.749040 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -899.126553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.126553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.726553 (E_RNA) where: Base-Base interactions energy: -517.328 where: short stacking energy: -192.202 Base-Backbone interact. energy: -1.054 local terms energy: -195.344855 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -870.273262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.273262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.473262 (E_RNA) where: Base-Base interactions energy: -492.186 where: short stacking energy: -189.070 Base-Backbone interact. energy: 1.751 local terms energy: -198.038496 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1148.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.558660 (E_RNA) where: Base-Base interactions energy: -648.878 where: short stacking energy: -275.893 Base-Backbone interact. energy: -0.925 local terms energy: -311.755592 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -91.909 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1125.780631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.780631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.580631 (E_RNA) where: Base-Base interactions energy: -640.714 where: short stacking energy: -262.897 Base-Backbone interact. energy: -0.324 local terms energy: -297.543045 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1110.559299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.559299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.959299 (E_RNA) where: Base-Base interactions energy: -649.137 where: short stacking energy: -278.305 Base-Backbone interact. energy: 0.417 local terms energy: -296.238559 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -64.552 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -88.288 Dist. restrs. and SS energy: -165.600 (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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1035.537010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.537010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.137010 (E_RNA) where: Base-Base interactions energy: -582.316 where: short stacking energy: -252.661 Base-Backbone interact. energy: -0.622 local terms energy: -267.199199 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1018.223319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.223319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.823319 (E_RNA) where: Base-Base interactions energy: -576.329 where: short stacking energy: -232.238 Base-Backbone interact. energy: -2.261 local terms energy: -263.234105 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: -176.400 (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: 128 Temperature: 1.150000 Total energy: -996.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.177018 (E_RNA) where: Base-Base interactions energy: -572.933 where: short stacking energy: -228.769 Base-Backbone interact. energy: -0.873 local terms energy: -237.370721 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -967.007713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.007713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.007713 (E_RNA) where: Base-Base interactions energy: -526.663 where: short stacking energy: -211.218 Base-Backbone interact. energy: -0.817 local terms energy: -259.527693 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -945.779686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.779686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.579686 (E_RNA) where: Base-Base interactions energy: -500.509 where: short stacking energy: -196.606 Base-Backbone interact. energy: -0.275 local terms energy: -257.795814 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -889.039400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.039400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.639400 (E_RNA) where: Base-Base interactions energy: -497.917 where: short stacking energy: -193.207 Base-Backbone interact. energy: 2.561 local terms energy: -208.282888 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -902.598431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.598431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.998431 (E_RNA) where: Base-Base interactions energy: -504.732 where: short stacking energy: -193.701 Base-Backbone interact. energy: -1.796 local terms energy: -212.470611 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1159.858394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.858394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.458394 (E_RNA) where: Base-Base interactions energy: -670.974 where: short stacking energy: -279.768 Base-Backbone interact. energy: 0.442 local terms energy: -303.927214 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1137.402525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.402525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.202525 (E_RNA) where: Base-Base interactions energy: -654.771 where: short stacking energy: -268.926 Base-Backbone interact. energy: 0.046 local terms energy: -295.477395 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -78.931 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1123.428913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.428913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.428913 (E_RNA) where: Base-Base interactions energy: -658.997 where: short stacking energy: -292.764 Base-Backbone interact. energy: 0.929 local terms energy: -303.361186 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -89.957 Dist. restrs. and SS energy: -162.000 (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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1036.732942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.732942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.732942 (E_RNA) where: Base-Base interactions energy: -605.019 where: short stacking energy: -239.174 Base-Backbone interact. energy: -0.433 local terms energy: -251.281237 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1039.104838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.104838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.504838 (E_RNA) where: Base-Base interactions energy: -576.673 where: short stacking energy: -242.802 Base-Backbone interact. energy: 0.153 local terms energy: -278.985057 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -985.910012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.910012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.310012 (E_RNA) where: Base-Base interactions energy: -550.867 where: short stacking energy: -215.381 Base-Backbone interact. energy: -0.972 local terms energy: -250.471609 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -955.853159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.853159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.253159 (E_RNA) where: Base-Base interactions energy: -527.946 where: short stacking energy: -214.507 Base-Backbone interact. energy: -0.374 local terms energy: -243.933638 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -901.313038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.313038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513038 (E_RNA) where: Base-Base interactions energy: -506.991 where: short stacking energy: -205.035 Base-Backbone interact. energy: 1.227 local terms energy: -213.749453 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -902.509643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.509643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.309643 (E_RNA) where: Base-Base interactions energy: -494.769 where: short stacking energy: -192.425 Base-Backbone interact. energy: -0.413 local terms energy: -229.127149 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -887.777248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.177248 (E_RNA) where: Base-Base interactions energy: -486.586 where: short stacking energy: -190.599 Base-Backbone interact. energy: -1.367 local terms energy: -216.224340 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1158.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.110608 (E_RNA) where: Base-Base interactions energy: -660.244 where: short stacking energy: -275.914 Base-Backbone interact. energy: -0.609 local terms energy: -312.257753 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1147.988445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.988445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.388445 (E_RNA) where: Base-Base interactions energy: -664.057 where: short stacking energy: -267.845 Base-Backbone interact. energy: -0.739 local terms energy: -299.592372 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1101.864217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.864217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.264217 (E_RNA) where: Base-Base interactions energy: -638.494 where: short stacking energy: -269.149 Base-Backbone interact. energy: -0.131 local terms energy: -297.639502 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1034.655248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.655248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.655248 (E_RNA) where: Base-Base interactions energy: -611.415 where: short stacking energy: -246.607 Base-Backbone interact. energy: 0.738 local terms energy: -252.978706 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1023.810816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.810816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.410816 (E_RNA) where: Base-Base interactions energy: -595.944 where: short stacking energy: -229.369 Base-Backbone interact. energy: -1.659 local terms energy: -240.807218 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1015.836407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.836407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.436407 (E_RNA) where: Base-Base interactions energy: -562.915 where: short stacking energy: -238.799 Base-Backbone interact. energy: -0.114 local terms energy: -267.406816 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -71.346 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -965.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.663890 (E_RNA) where: Base-Base interactions energy: -548.447 where: short stacking energy: -226.488 Base-Backbone interact. energy: 0.165 local terms energy: -235.381078 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -904.518306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.518306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.918306 (E_RNA) where: Base-Base interactions energy: -493.844 where: short stacking energy: -196.937 Base-Backbone interact. energy: -0.688 local terms energy: -226.386280 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -891.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.993239 (E_RNA) where: Base-Base interactions energy: -492.788 where: short stacking energy: -186.898 Base-Backbone interact. energy: 0.786 local terms energy: -222.991356 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: -176.400 (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: 130 Temperature: 1.350000 Total energy: -889.506828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.506828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.506828 (E_RNA) where: Base-Base interactions energy: -497.866 where: short stacking energy: -195.864 Base-Backbone interact. energy: -0.800 local terms energy: -210.840878 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1167.944100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.944100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.544100 (E_RNA) where: Base-Base interactions energy: -666.371 where: short stacking energy: -293.995 Base-Backbone interact. energy: -0.591 local terms energy: -315.581851 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -85.825 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1137.975988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.975988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.775988 (E_RNA) where: Base-Base interactions energy: -657.125 where: short stacking energy: -269.623 Base-Backbone interact. energy: -0.495 local terms energy: -293.156216 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -60.545 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1121.713156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.713156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.913156 (E_RNA) where: Base-Base interactions energy: -658.428 where: short stacking energy: -294.956 Base-Backbone interact. energy: 1.019 local terms energy: -300.503388 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1054.437159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.437159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.037159 (E_RNA) where: Base-Base interactions energy: -628.070 where: short stacking energy: -258.127 Base-Backbone interact. energy: 4.049 local terms energy: -263.016516 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: -167.400 (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: 131 Temperature: 1.100000 Total energy: -1005.428640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.828640 (E_RNA) where: Base-Base interactions energy: -546.783 where: short stacking energy: -212.455 Base-Backbone interact. energy: -0.443 local terms energy: -274.603159 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1023.649801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.649801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.849801 (E_RNA) where: Base-Base interactions energy: -558.905 where: short stacking energy: -236.166 Base-Backbone interact. energy: -1.149 local terms energy: -281.795372 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -72.075 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -946.807340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.807340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.207340 (E_RNA) where: Base-Base interactions energy: -537.645 where: short stacking energy: -218.317 Base-Backbone interact. energy: -1.133 local terms energy: -224.429730 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -890.649579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.649579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.449579 (E_RNA) where: Base-Base interactions energy: -514.900 where: short stacking energy: -191.144 Base-Backbone interact. energy: 0.076 local terms energy: -188.626459 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: -187.200 (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: 131 Temperature: 1.300000 Total energy: -876.801753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.801753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.801753 (E_RNA) where: Base-Base interactions energy: -459.486 where: short stacking energy: -175.979 Base-Backbone interact. energy: -1.663 local terms energy: -235.652104 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -862.378868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.378868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.578868 (E_RNA) where: Base-Base interactions energy: -489.193 where: short stacking energy: -182.820 Base-Backbone interact. energy: 1.437 local terms energy: -192.823195 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1144.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.677741 (E_RNA) where: Base-Base interactions energy: -652.847 where: short stacking energy: -278.917 Base-Backbone interact. energy: -1.472 local terms energy: -303.358821 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1134.497354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.497354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.097354 (E_RNA) where: Base-Base interactions energy: -651.521 where: short stacking energy: -270.244 Base-Backbone interact. energy: -0.184 local terms energy: -297.392687 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1119.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.583065 (E_RNA) where: Base-Base interactions energy: -656.152 where: short stacking energy: -286.104 Base-Backbone interact. energy: -0.216 local terms energy: -297.215263 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -87.678 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1047.860563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.060563 (E_RNA) where: Base-Base interactions energy: -609.403 where: short stacking energy: -251.088 Base-Backbone interact. energy: 3.472 local terms energy: -269.129508 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -973.456422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.456422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.256422 (E_RNA) where: Base-Base interactions energy: -543.393 where: short stacking energy: -212.608 Base-Backbone interact. energy: -0.284 local terms energy: -242.580304 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -996.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.980859 (E_RNA) where: Base-Base interactions energy: -565.699 where: short stacking energy: -243.759 Base-Backbone interact. energy: -1.598 local terms energy: -245.684433 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -927.808205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.808205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.408205 (E_RNA) where: Base-Base interactions energy: -514.956 where: short stacking energy: -209.959 Base-Backbone interact. energy: -0.153 local terms energy: -227.299155 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -929.446681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.446681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.646681 (E_RNA) where: Base-Base interactions energy: -510.575 where: short stacking energy: -199.266 Base-Backbone interact. energy: -1.505 local terms energy: -235.566792 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -878.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.717295 (E_RNA) where: Base-Base interactions energy: -487.956 where: short stacking energy: -190.260 Base-Backbone interact. energy: 4.262 local terms energy: -211.023006 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -856.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.487631 (E_RNA) where: Base-Base interactions energy: -461.739 where: short stacking energy: -178.341 Base-Backbone interact. energy: -0.788 local terms energy: -217.960571 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1136.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.581984 (E_RNA) where: Base-Base interactions energy: -660.791 where: short stacking energy: -271.531 Base-Backbone interact. energy: -0.159 local terms energy: -291.632455 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1136.195094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.195094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.195094 (E_RNA) where: Base-Base interactions energy: -672.103 where: short stacking energy: -283.809 Base-Backbone interact. energy: -0.850 local terms energy: -301.242326 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -86.211 Dist. restrs. and SS energy: -162.000 (S_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: 133 Temperature: 1.000000 Total energy: -1109.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.493816 (E_RNA) where: Base-Base interactions energy: -634.413 where: short stacking energy: -273.008 Base-Backbone interact. energy: 0.226 local terms energy: -297.307232 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: -178.200 (S_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: 133 Temperature: 1.050000 Total energy: -1036.848646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.848646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.848646 (E_RNA) where: Base-Base interactions energy: -610.914 where: short stacking energy: -249.327 Base-Backbone interact. energy: -1.244 local terms energy: -253.691361 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -994.047019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.047019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.047019 (E_RNA) where: Base-Base interactions energy: -562.235 where: short stacking energy: -244.914 Base-Backbone interact. energy: 0.626 local terms energy: -252.438182 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1010.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.603696 (E_RNA) where: Base-Base interactions energy: -570.618 where: short stacking energy: -236.046 Base-Backbone interact. energy: -0.315 local terms energy: -253.670630 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -921.942340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.942340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.742340 (E_RNA) where: Base-Base interactions energy: -512.707 where: short stacking energy: -200.482 Base-Backbone interact. energy: -2.083 local terms energy: -219.952616 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -915.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.800252 (E_RNA) where: Base-Base interactions energy: -505.042 where: short stacking energy: -188.664 Base-Backbone interact. energy: -1.257 local terms energy: -227.500576 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -951.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.004578 (E_RNA) where: Base-Base interactions energy: -543.217 where: short stacking energy: -202.880 Base-Backbone interact. energy: 4.334 local terms energy: -227.121936 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -881.941885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.941885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.141885 (E_RNA) where: Base-Base interactions energy: -483.641 where: short stacking energy: -176.145 Base-Backbone interact. energy: 2.342 local terms energy: -218.842208 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1160.196506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.196506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.196506 (E_RNA) where: Base-Base interactions energy: -688.605 where: short stacking energy: -296.234 Base-Backbone interact. energy: -0.862 local terms energy: -308.730015 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -93.087 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1115.721978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.321978 (E_RNA) where: Base-Base interactions energy: -636.142 where: short stacking energy: -264.330 Base-Backbone interact. energy: 0.717 local terms energy: -294.897212 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1116.189179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.189179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.789179 (E_RNA) where: Base-Base interactions energy: -632.501 where: short stacking energy: -278.446 Base-Backbone interact. energy: -0.511 local terms energy: -297.777492 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1058.376139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.376139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.776139 (E_RNA) where: Base-Base interactions energy: -622.133 where: short stacking energy: -246.933 Base-Backbone interact. energy: 1.527 local terms energy: -263.169786 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1025.807595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.807595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.207595 (E_RNA) where: Base-Base interactions energy: -577.169 where: short stacking energy: -246.630 Base-Backbone interact. energy: 1.685 local terms energy: -266.723775 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -977.902348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.902348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.502348 (E_RNA) where: Base-Base interactions energy: -543.061 where: short stacking energy: -213.205 Base-Backbone interact. energy: -0.160 local terms energy: -249.281735 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -943.828106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.828106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.228106 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -203.279 Base-Backbone interact. energy: 0.261 local terms energy: -235.929938 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -901.292750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.292750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.492750 (E_RNA) where: Base-Base interactions energy: -505.401 where: short stacking energy: -191.794 Base-Backbone interact. energy: -1.343 local terms energy: -212.748565 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -913.519801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.519801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.719801 (E_RNA) where: Base-Base interactions energy: -499.804 where: short stacking energy: -196.927 Base-Backbone interact. energy: -0.586 local terms energy: -231.330008 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -911.008224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.008224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.008224 (E_RNA) where: Base-Base interactions energy: -508.780 where: short stacking energy: -204.889 Base-Backbone interact. energy: 0.732 local terms energy: -222.960254 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1148.294552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.294552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.494552 (E_RNA) where: Base-Base interactions energy: -671.605 where: short stacking energy: -290.773 Base-Backbone interact. energy: -1.088 local terms energy: -311.801028 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -94.664 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1133.351940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.351940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.951940 (E_RNA) where: Base-Base interactions energy: -644.741 where: short stacking energy: -280.808 Base-Backbone interact. energy: -1.771 local terms energy: -301.440262 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -66.338 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: -185.400 (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: 135 Temperature: 1.000000 Total energy: -1104.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.644517 (E_RNA) where: Base-Base interactions energy: -628.330 where: short stacking energy: -266.696 Base-Backbone interact. energy: -0.916 local terms energy: -288.398633 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -77.789 Dist. restrs. and SS energy: -187.200 (S_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: 135 Temperature: 1.050000 Total energy: -1046.950509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.950509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.750509 (E_RNA) where: Base-Base interactions energy: -631.972 where: short stacking energy: -233.863 Base-Backbone interact. energy: -0.086 local terms energy: -236.692173 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: -178.200 (S_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: -1018.303026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.303026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.903026 (E_RNA) where: Base-Base interactions energy: -579.784 where: short stacking energy: -240.596 Base-Backbone interact. energy: -0.373 local terms energy: -252.745745 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: -185.400 (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: 135 Temperature: 1.150000 Total energy: -980.461786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.461786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.061786 (E_RNA) where: Base-Base interactions energy: -527.271 where: short stacking energy: -214.981 Base-Backbone interact. energy: -0.966 local terms energy: -266.825184 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -938.255380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.255380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.655380 (E_RNA) where: Base-Base interactions energy: -519.044 where: short stacking energy: -202.060 Base-Backbone interact. energy: -0.223 local terms energy: -235.388177 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -904.677345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.677345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.877345 (E_RNA) where: Base-Base interactions energy: -497.751 where: short stacking energy: -199.368 Base-Backbone interact. energy: -2.274 local terms energy: -222.852193 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -886.455667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.455667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.855667 (E_RNA) where: Base-Base interactions energy: -482.349 where: short stacking energy: -184.741 Base-Backbone interact. energy: 1.261 local terms energy: -221.767625 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: -183.600 (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: 135 Temperature: 1.350000 Total energy: -879.206115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.206115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.606115 (E_RNA) where: Base-Base interactions energy: -506.773 where: short stacking energy: -198.959 Base-Backbone interact. energy: 2.652 local terms energy: -191.485414 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1163.352897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.352897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.952897 (E_RNA) where: Base-Base interactions energy: -667.916 where: short stacking energy: -280.477 Base-Backbone interact. energy: -0.615 local terms energy: -309.421874 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -66.047 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -85.354 Dist. restrs. and SS energy: -185.400 (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: 136 Temperature: 0.950000 Total energy: -1124.412754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.212754 (E_RNA) where: Base-Base interactions energy: -642.362 where: short stacking energy: -280.295 Base-Backbone interact. energy: -1.266 local terms energy: -320.584622 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -85.920 Dist. restrs. and SS energy: -160.200 (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: 136 Temperature: 1.000000 Total energy: -1095.418463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.418463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.218463 (E_RNA) where: Base-Base interactions energy: -629.153 where: short stacking energy: -257.782 Base-Backbone interact. energy: -1.675 local terms energy: -277.390786 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: -187.200 (S_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: 136 Temperature: 1.050000 Total energy: -1054.461553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.461553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.661553 (E_RNA) where: Base-Base interactions energy: -611.716 where: short stacking energy: -246.250 Base-Backbone interact. energy: -2.783 local terms energy: -267.162099 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -999.244945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.244945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.844945 (E_RNA) where: Base-Base interactions energy: -565.047 where: short stacking energy: -215.402 Base-Backbone interact. energy: 1.747 local terms energy: -250.544782 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -993.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.343895 (E_RNA) where: Base-Base interactions energy: -562.812 where: short stacking energy: -232.474 Base-Backbone interact. energy: -0.965 local terms energy: -242.567609 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -952.177133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.177133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.377133 (E_RNA) where: Base-Base interactions energy: -515.356 where: short stacking energy: -197.835 Base-Backbone interact. energy: -0.124 local terms energy: -254.897240 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -923.904672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.904672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.504672 (E_RNA) where: Base-Base interactions energy: -511.985 where: short stacking energy: -205.357 Base-Backbone interact. energy: -0.262 local terms energy: -226.257070 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -61.662 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -901.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.521244 (E_RNA) where: Base-Base interactions energy: -507.461 where: short stacking energy: -195.737 Base-Backbone interact. energy: 2.264 local terms energy: -221.323749 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: -174.600 (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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -866.792521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.792521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.192521 (E_RNA) where: Base-Base interactions energy: -477.146 where: short stacking energy: -184.230 Base-Backbone interact. energy: 0.789 local terms energy: -206.834972 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1147.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.500362 (E_RNA) where: Base-Base interactions energy: -658.592 where: short stacking energy: -278.073 Base-Backbone interact. energy: -0.276 local terms energy: -303.632520 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: -185.400 (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: 137 Temperature: 0.950000 Total energy: -1130.363923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.363923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.763923 (E_RNA) where: Base-Base interactions energy: -651.452 where: short stacking energy: -276.467 Base-Backbone interact. energy: -1.263 local terms energy: -312.048224 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -90.566 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1095.112586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.112586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.312586 (E_RNA) where: Base-Base interactions energy: -623.671 where: short stacking energy: -253.702 Base-Backbone interact. energy: -1.468 local terms energy: -288.174048 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1058.531286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.531286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.331286 (E_RNA) where: Base-Base interactions energy: -637.421 where: short stacking energy: -246.842 Base-Backbone interact. energy: -1.903 local terms energy: -241.006728 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -999.787293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.387293 (E_RNA) where: Base-Base interactions energy: -551.811 where: short stacking energy: -225.193 Base-Backbone interact. energy: 3.363 local terms energy: -265.938947 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1012.770813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.770813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.970813 (E_RNA) where: Base-Base interactions energy: -575.839 where: short stacking energy: -247.445 Base-Backbone interact. energy: 2.014 local terms energy: -257.145698 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -955.378322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.378322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.978322 (E_RNA) where: Base-Base interactions energy: -528.694 where: short stacking energy: -194.759 Base-Backbone interact. energy: 5.793 local terms energy: -247.077807 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -924.965100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.965100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.365100 (E_RNA) where: Base-Base interactions energy: -511.438 where: short stacking energy: -202.613 Base-Backbone interact. energy: 1.757 local terms energy: -231.684077 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -906.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.369573 (E_RNA) where: Base-Base interactions energy: -498.052 where: short stacking energy: -190.378 Base-Backbone interact. energy: 0.167 local terms energy: -223.484444 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -880.331124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.331124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.331124 (E_RNA) where: Base-Base interactions energy: -481.906 where: short stacking energy: -178.871 Base-Backbone interact. energy: 0.204 local terms energy: -218.628272 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1135.304601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.304601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.104601 (E_RNA) where: Base-Base interactions energy: -659.614 where: short stacking energy: -284.372 Base-Backbone interact. energy: 0.022 local terms energy: -315.512445 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -90.637 Dist. restrs. and SS energy: -160.200 (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: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1144.418342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.418342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.818342 (E_RNA) where: Base-Base interactions energy: -648.917 where: short stacking energy: -272.914 Base-Backbone interact. energy: -1.302 local terms energy: -310.599354 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1093.423192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.423192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.423192 (E_RNA) where: Base-Base interactions energy: -652.647 where: short stacking energy: -258.168 Base-Backbone interact. energy: 1.714 local terms energy: -262.489605 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: -180.000 (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: 138 Temperature: 1.050000 Total energy: -1074.351603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.351603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.151603 (E_RNA) where: Base-Base interactions energy: -629.170 where: short stacking energy: -257.477 Base-Backbone interact. energy: 1.597 local terms energy: -268.578246 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -72.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -985.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.252856 (E_RNA) where: Base-Base interactions energy: -542.418 where: short stacking energy: -210.776 Base-Backbone interact. energy: -1.030 local terms energy: -256.804802 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1002.870334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.870334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.670334 (E_RNA) where: Base-Base interactions energy: -559.751 where: short stacking energy: -219.844 Base-Backbone interact. energy: -0.101 local terms energy: -255.818021 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -938.862689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.862689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.462689 (E_RNA) where: Base-Base interactions energy: -521.976 where: short stacking energy: -208.574 Base-Backbone interact. energy: 0.275 local terms energy: -231.761778 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -924.732413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.732413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.132413 (E_RNA) where: Base-Base interactions energy: -519.603 where: short stacking energy: -216.099 Base-Backbone interact. energy: -0.922 local terms energy: -229.608120 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -899.593132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.593132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.393132 (E_RNA) where: Base-Base interactions energy: -515.985 where: short stacking energy: -200.643 Base-Backbone interact. energy: -1.168 local terms energy: -204.240534 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -906.734911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.734911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.534911 (E_RNA) where: Base-Base interactions energy: -505.880 where: short stacking energy: -198.114 Base-Backbone interact. energy: 2.583 local terms energy: -216.237887 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1138.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.464500 (E_RNA) where: Base-Base interactions energy: -662.653 where: short stacking energy: -300.429 Base-Backbone interact. energy: -1.096 local terms energy: -308.715965 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -91.503 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1126.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.823277 (E_RNA) where: Base-Base interactions energy: -635.660 where: short stacking energy: -267.735 Base-Backbone interact. energy: 1.025 local terms energy: -304.188058 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1095.104044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.104044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.104044 (E_RNA) where: Base-Base interactions energy: -632.670 where: short stacking energy: -265.555 Base-Backbone interact. energy: 0.003 local terms energy: -282.437456 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: -180.000 (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: 139 Temperature: 1.050000 Total energy: -1084.266681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.266681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.066681 (E_RNA) where: Base-Base interactions energy: -629.305 where: short stacking energy: -267.095 Base-Backbone interact. energy: 0.214 local terms energy: -267.975574 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -77.331 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1003.621637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.821637 (E_RNA) where: Base-Base interactions energy: -578.870 where: short stacking energy: -224.230 Base-Backbone interact. energy: -1.996 local terms energy: -240.956137 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1014.986118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.986118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.786118 (E_RNA) where: Base-Base interactions energy: -567.104 where: short stacking energy: -250.701 Base-Backbone interact. energy: -0.816 local terms energy: -259.866291 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -930.601348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.601348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.201348 (E_RNA) where: Base-Base interactions energy: -505.191 where: short stacking energy: -193.343 Base-Backbone interact. energy: -2.625 local terms energy: -237.385342 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -940.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.230552 (E_RNA) where: Base-Base interactions energy: -517.174 where: short stacking energy: -208.051 Base-Backbone interact. energy: 1.212 local terms energy: -237.268266 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -907.666614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.666614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466614 (E_RNA) where: Base-Base interactions energy: -508.754 where: short stacking energy: -193.772 Base-Backbone interact. energy: 1.580 local terms energy: -222.292570 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -892.809494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.809494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.009494 (E_RNA) where: Base-Base interactions energy: -499.915 where: short stacking energy: -183.055 Base-Backbone interact. energy: 1.062 local terms energy: -212.156134 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1154.707035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.707035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.907035 (E_RNA) where: Base-Base interactions energy: -674.016 where: short stacking energy: -305.510 Base-Backbone interact. energy: -0.140 local terms energy: -316.750894 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -93.146 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1136.139445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.139445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.939445 (E_RNA) where: Base-Base interactions energy: -657.437 where: short stacking energy: -287.848 Base-Backbone interact. energy: -0.887 local terms energy: -290.615039 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -89.138 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1094.314460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.314460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.314460 (E_RNA) where: Base-Base interactions energy: -633.381 where: short stacking energy: -254.230 Base-Backbone interact. energy: -0.979 local terms energy: -279.954360 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: -180.000 (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: 140 Temperature: 1.050000 Total energy: -1066.993155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.993155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.793155 (E_RNA) where: Base-Base interactions energy: -613.931 where: short stacking energy: -251.612 Base-Backbone interact. energy: 0.757 local terms energy: -266.618982 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1027.326080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.126080 (E_RNA) where: Base-Base interactions energy: -557.941 where: short stacking energy: -236.352 Base-Backbone interact. energy: -1.236 local terms energy: -280.949719 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -71.229 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1022.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.360853 (E_RNA) where: Base-Base interactions energy: -584.792 where: short stacking energy: -244.488 Base-Backbone interact. energy: 2.255 local terms energy: -257.824270 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -971.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.412870 (E_RNA) where: Base-Base interactions energy: -560.536 where: short stacking energy: -220.753 Base-Backbone interact. energy: 0.578 local terms energy: -229.454869 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -930.619085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.619085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.819085 (E_RNA) where: Base-Base interactions energy: -516.041 where: short stacking energy: -204.941 Base-Backbone interact. energy: 2.966 local terms energy: -235.744256 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -929.228995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.228995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.228995 (E_RNA) where: Base-Base interactions energy: -531.653 where: short stacking energy: -211.398 Base-Backbone interact. energy: 1.285 local terms energy: -218.861117 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -898.362533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.362533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.962533 (E_RNA) where: Base-Base interactions energy: -492.443 where: short stacking energy: -196.131 Base-Backbone interact. energy: -2.814 local terms energy: -226.705759 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1165.358069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.358069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.758069 (E_RNA) where: Base-Base interactions energy: -677.777 where: short stacking energy: -296.981 Base-Backbone interact. energy: 0.049 local terms energy: -322.029651 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1121.665227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.665227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.465227 (E_RNA) where: Base-Base interactions energy: -635.791 where: short stacking energy: -277.199 Base-Backbone interact. energy: -0.271 local terms energy: -298.403376 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -60.769 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1085.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.073677 (E_RNA) where: Base-Base interactions energy: -631.433 where: short stacking energy: -255.727 Base-Backbone interact. energy: 2.111 local terms energy: -275.751717 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -73.493 Dist. restrs. and SS energy: -180.000 (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: 141 Temperature: 1.050000 Total energy: -1070.781281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.781281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.181281 (E_RNA) where: Base-Base interactions energy: -610.868 where: short stacking energy: -262.338 Base-Backbone interact. energy: -0.392 local terms energy: -275.921613 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -78.500 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -992.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.734338 (E_RNA) where: Base-Base interactions energy: -552.102 where: short stacking energy: -215.546 Base-Backbone interact. energy: -1.234 local terms energy: -255.397933 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -982.229059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.229059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.829059 (E_RNA) where: Base-Base interactions energy: -558.246 where: short stacking energy: -224.804 Base-Backbone interact. energy: 2.205 local terms energy: -240.788078 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -977.651741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.651741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.851741 (E_RNA) where: Base-Base interactions energy: -554.565 where: short stacking energy: -221.814 Base-Backbone interact. energy: -0.313 local terms energy: -240.973851 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -922.112961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.112961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.312961 (E_RNA) where: Base-Base interactions energy: -518.690 where: short stacking energy: -191.493 Base-Backbone interact. energy: -0.130 local terms energy: -221.492048 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -919.743852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.743852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.343852 (E_RNA) where: Base-Base interactions energy: -516.614 where: short stacking energy: -207.642 Base-Backbone interact. energy: -1.243 local terms energy: -216.486216 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -185.400 (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: 141 Temperature: 1.350000 Total energy: -885.089348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.089348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.089348 (E_RNA) where: Base-Base interactions energy: -495.488 where: short stacking energy: -193.616 Base-Backbone interact. energy: 1.753 local terms energy: -211.353834 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1159.506747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.506747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.906747 (E_RNA) where: Base-Base interactions energy: -661.831 where: short stacking energy: -284.099 Base-Backbone interact. energy: 0.023 local terms energy: -332.099297 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -51.073 tors. eta vs tors. theta energy: -94.211 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1125.333710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.333710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.933710 (E_RNA) where: Base-Base interactions energy: -642.413 where: short stacking energy: -280.053 Base-Backbone interact. energy: -0.803 local terms energy: -296.717542 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -66.650 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -90.517 Dist. restrs. and SS energy: -185.400 (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: 142 Temperature: 1.000000 Total energy: -1084.093442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.093442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.893442 (E_RNA) where: Base-Base interactions energy: -618.809 where: short stacking energy: -262.015 Base-Backbone interact. energy: -0.607 local terms energy: -277.478088 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: -187.200 (S_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: 142 Temperature: 1.050000 Total energy: -1045.047070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.447070 (E_RNA) where: Base-Base interactions energy: -597.208 where: short stacking energy: -237.238 Base-Backbone interact. energy: 1.982 local terms energy: -275.221549 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -974.478291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.478291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.078291 (E_RNA) where: Base-Base interactions energy: -542.656 where: short stacking energy: -213.901 Base-Backbone interact. energy: -0.993 local terms energy: -245.428985 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -990.843563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.843563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.443563 (E_RNA) where: Base-Base interactions energy: -545.430 where: short stacking energy: -229.715 Base-Backbone interact. energy: -0.826 local terms energy: -259.187323 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -947.598220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.598220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198220 (E_RNA) where: Base-Base interactions energy: -544.990 where: short stacking energy: -212.216 Base-Backbone interact. energy: 2.719 local terms energy: -219.928091 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -946.567752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.567752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.167752 (E_RNA) where: Base-Base interactions energy: -538.821 where: short stacking energy: -213.199 Base-Backbone interact. energy: 2.091 local terms energy: -224.437959 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -904.648006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.648006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.248006 (E_RNA) where: Base-Base interactions energy: -485.512 where: short stacking energy: -195.463 Base-Backbone interact. energy: -0.171 local terms energy: -233.565166 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -907.782036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.782036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.382036 (E_RNA) where: Base-Base interactions energy: -507.752 where: short stacking energy: -194.498 Base-Backbone interact. energy: 2.509 local terms energy: -217.139624 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1149.584972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.584972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.784972 (E_RNA) where: Base-Base interactions energy: -674.675 where: short stacking energy: -308.667 Base-Backbone interact. energy: -0.471 local terms energy: -310.638621 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -90.646 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1130.589444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.589444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.389444 (E_RNA) where: Base-Base interactions energy: -653.055 where: short stacking energy: -276.628 Base-Backbone interact. energy: -0.903 local terms energy: -289.431350 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: -187.200 (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: 143 Temperature: 1.000000 Total energy: -1113.097692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.097692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.497692 (E_RNA) where: Base-Base interactions energy: -629.478 where: short stacking energy: -270.222 Base-Backbone interact. energy: 0.219 local terms energy: -300.239124 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1063.899428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.899428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.899428 (E_RNA) where: Base-Base interactions energy: -622.786 where: short stacking energy: -253.239 Base-Backbone interact. energy: -1.327 local terms energy: -259.786325 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -995.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.639294 (E_RNA) where: Base-Base interactions energy: -548.815 where: short stacking energy: -215.597 Base-Backbone interact. energy: 4.053 local terms energy: -264.877255 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1006.608974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.608974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.208974 (E_RNA) where: Base-Base interactions energy: -577.800 where: short stacking energy: -239.626 Base-Backbone interact. energy: 0.939 local terms energy: -244.347898 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -929.258598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.258598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.458598 (E_RNA) where: Base-Base interactions energy: -523.039 where: short stacking energy: -209.757 Base-Backbone interact. energy: -1.935 local terms energy: -222.485091 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -931.282377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.282377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.082377 (E_RNA) where: Base-Base interactions energy: -507.938 where: short stacking energy: -197.926 Base-Backbone interact. energy: -0.595 local terms energy: -244.549466 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -907.518510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.518510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.118510 (E_RNA) where: Base-Base interactions energy: -507.226 where: short stacking energy: -195.763 Base-Backbone interact. energy: 6.859 local terms energy: -230.751523 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -883.105822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.105822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.705822 (E_RNA) where: Base-Base interactions energy: -481.706 where: short stacking energy: -196.023 Base-Backbone interact. energy: 0.194 local terms energy: -216.193874 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1150.086968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.086968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.686968 (E_RNA) where: Base-Base interactions energy: -671.297 where: short stacking energy: -282.703 Base-Backbone interact. energy: 0.929 local terms energy: -294.319042 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -76.482 Dist. restrs. and SS energy: -185.400 (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: 144 Temperature: 0.950000 Total energy: -1133.302161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.302161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.702161 (E_RNA) where: Base-Base interactions energy: -659.467 where: short stacking energy: -286.816 Base-Backbone interact. energy: -0.587 local terms energy: -307.648609 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -91.288 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1117.368899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.368899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.168899 (E_RNA) where: Base-Base interactions energy: -650.481 where: short stacking energy: -265.276 Base-Backbone interact. energy: -1.513 local terms energy: -287.175024 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: -178.200 (S_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: 144 Temperature: 1.050000 Total energy: -1082.553103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.553103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.153103 (E_RNA) where: Base-Base interactions energy: -615.842 where: short stacking energy: -263.089 Base-Backbone interact. energy: -0.040 local terms energy: -281.270969 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: -185.400 (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: 144 Temperature: 1.100000 Total energy: -986.286568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.286568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.886568 (E_RNA) where: Base-Base interactions energy: -560.203 where: short stacking energy: -215.046 Base-Backbone interact. energy: -1.112 local terms energy: -239.572345 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -982.693768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.693768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.493768 (E_RNA) where: Base-Base interactions energy: -564.959 where: short stacking energy: -234.130 Base-Backbone interact. energy: -0.036 local terms energy: -230.499153 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -952.074712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.074712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.474712 (E_RNA) where: Base-Base interactions energy: -502.903 where: short stacking energy: -207.056 Base-Backbone interact. energy: -0.142 local terms energy: -265.430267 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -910.521433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.921433 (E_RNA) where: Base-Base interactions energy: -516.160 where: short stacking energy: -212.080 Base-Backbone interact. energy: -0.363 local terms energy: -210.398106 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -894.049704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.049704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.449704 (E_RNA) where: Base-Base interactions energy: -504.504 where: short stacking energy: -192.403 Base-Backbone interact. energy: -1.629 local terms energy: -204.315923 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: -183.600 (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: 144 Temperature: 1.350000 Total energy: -885.201779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.201779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.601779 (E_RNA) where: Base-Base interactions energy: -478.035 where: short stacking energy: -186.290 Base-Backbone interact. energy: 3.777 local terms energy: -227.344195 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1134.570827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.570827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.370827 (E_RNA) where: Base-Base interactions energy: -662.978 where: short stacking energy: -266.383 Base-Backbone interact. energy: 0.214 local terms energy: -284.607079 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: -187.200 (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: 145 Temperature: 0.950000 Total energy: -1107.999096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.999096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.999096 (E_RNA) where: Base-Base interactions energy: -645.269 where: short stacking energy: -265.614 Base-Backbone interact. energy: -1.120 local terms energy: -290.610040 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: -171.000 (S_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: 145 Temperature: 1.000000 Total energy: -1098.753643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.753643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.953643 (E_RNA) where: Base-Base interactions energy: -634.676 where: short stacking energy: -274.825 Base-Backbone interact. energy: 0.476 local terms energy: -300.754076 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -62.656 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -89.267 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1090.460019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.460019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.660019 (E_RNA) where: Base-Base interactions energy: -626.463 where: short stacking energy: -263.237 Base-Backbone interact. energy: -0.555 local terms energy: -281.641592 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -79.686 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -998.058619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.058619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.458619 (E_RNA) where: Base-Base interactions energy: -572.831 where: short stacking energy: -232.591 Base-Backbone interact. energy: -0.597 local terms energy: -241.031155 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -971.546131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.546131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.946131 (E_RNA) where: Base-Base interactions energy: -530.448 where: short stacking energy: -213.952 Base-Backbone interact. energy: -0.955 local terms energy: -256.542772 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -982.877639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.877639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.277639 (E_RNA) where: Base-Base interactions energy: -571.686 where: short stacking energy: -227.226 Base-Backbone interact. energy: -0.435 local terms energy: -227.156815 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -905.129140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.129140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.929140 (E_RNA) where: Base-Base interactions energy: -504.090 where: short stacking energy: -204.819 Base-Backbone interact. energy: -1.295 local terms energy: -212.544328 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -920.098728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.098728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.898728 (E_RNA) where: Base-Base interactions energy: -522.297 where: short stacking energy: -206.220 Base-Backbone interact. energy: -1.270 local terms energy: -218.331858 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -891.149136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.149136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.349136 (E_RNA) where: Base-Base interactions energy: -508.003 where: short stacking energy: -193.368 Base-Backbone interact. energy: 1.687 local terms energy: -203.033484 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1143.805595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.805595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.605595 (E_RNA) where: Base-Base interactions energy: -652.454 where: short stacking energy: -277.545 Base-Backbone interact. energy: -1.708 local terms energy: -302.443922 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -81.476 Dist. restrs. and SS energy: -187.200 (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: 146 Temperature: 0.950000 Total energy: -1121.978366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.978366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.978366 (E_RNA) where: Base-Base interactions energy: -660.323 where: short stacking energy: -267.568 Base-Backbone interact. energy: -1.205 local terms energy: -280.449990 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1105.518435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.518435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.118435 (E_RNA) where: Base-Base interactions energy: -630.939 where: short stacking energy: -260.386 Base-Backbone interact. energy: 0.841 local terms energy: -290.021140 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -75.403 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1093.458365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.458365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.858365 (E_RNA) where: Base-Base interactions energy: -636.328 where: short stacking energy: -277.576 Base-Backbone interact. energy: -0.867 local terms energy: -299.663015 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -86.696 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -998.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.320397 (E_RNA) where: Base-Base interactions energy: -553.026 where: short stacking energy: -218.206 Base-Backbone interact. energy: 0.301 local terms energy: -262.595763 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -978.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.607467 (E_RNA) where: Base-Base interactions energy: -546.025 where: short stacking energy: -208.965 Base-Backbone interact. energy: -1.281 local terms energy: -249.301715 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -947.257296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.257296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.657296 (E_RNA) where: Base-Base interactions energy: -526.604 where: short stacking energy: -220.889 Base-Backbone interact. energy: -0.213 local terms energy: -236.841150 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -959.633761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.633761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.633761 (E_RNA) where: Base-Base interactions energy: -548.542 where: short stacking energy: -224.750 Base-Backbone interact. energy: 0.483 local terms energy: -231.575003 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -947.721437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.721437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.521437 (E_RNA) where: Base-Base interactions energy: -540.650 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.095 local terms energy: -228.776666 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -884.994910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.994910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.594910 (E_RNA) where: Base-Base interactions energy: -484.895 where: short stacking energy: -186.369 Base-Backbone interact. energy: -0.100 local terms energy: -223.600629 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1170.890815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.890815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.290815 (E_RNA) where: Base-Base interactions energy: -678.502 where: short stacking energy: -284.960 Base-Backbone interact. energy: -0.760 local terms energy: -308.029673 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1124.820779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.820779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.620779 (E_RNA) where: Base-Base interactions energy: -656.013 where: short stacking energy: -263.610 Base-Backbone interact. energy: -0.336 local terms energy: -290.271503 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -75.122 Dist. restrs. and SS energy: -178.200 (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: 147 Temperature: 1.000000 Total energy: -1103.010693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.010693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.810693 (E_RNA) where: Base-Base interactions energy: -643.620 where: short stacking energy: -267.715 Base-Backbone interact. energy: 1.309 local terms energy: -273.499718 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1083.904026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.904026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.104026 (E_RNA) where: Base-Base interactions energy: -634.554 where: short stacking energy: -267.677 Base-Backbone interact. energy: -0.232 local terms energy: -285.318135 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -990.006001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.006001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.406001 (E_RNA) where: Base-Base interactions energy: -552.347 where: short stacking energy: -229.046 Base-Backbone interact. energy: 0.326 local terms energy: -254.385054 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -956.078381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.078381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.478381 (E_RNA) where: Base-Base interactions energy: -536.769 where: short stacking energy: -216.335 Base-Backbone interact. energy: 1.199 local terms energy: -236.908616 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -960.689339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.889339 (E_RNA) where: Base-Base interactions energy: -537.765 where: short stacking energy: -219.185 Base-Backbone interact. energy: -0.207 local terms energy: -240.917343 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -948.249583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.249583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.849583 (E_RNA) where: Base-Base interactions energy: -531.290 where: short stacking energy: -208.813 Base-Backbone interact. energy: -1.137 local terms energy: -230.422399 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -927.754671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.754671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.154671 (E_RNA) where: Base-Base interactions energy: -519.723 where: short stacking energy: -204.735 Base-Backbone interact. energy: -0.096 local terms energy: -224.335665 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: -183.600 (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: 147 Temperature: 1.350000 Total energy: -866.917486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.917486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.917486 (E_RNA) where: Base-Base interactions energy: -489.182 where: short stacking energy: -183.448 Base-Backbone interact. energy: 1.728 local terms energy: -199.463772 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1152.323069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.323069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.723069 (E_RNA) where: Base-Base interactions energy: -667.760 where: short stacking energy: -285.675 Base-Backbone interact. energy: 0.570 local terms energy: -301.533048 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1124.427994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.427994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.827994 (E_RNA) where: Base-Base interactions energy: -652.911 where: short stacking energy: -266.001 Base-Backbone interact. energy: -0.947 local terms energy: -295.970045 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1106.065906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.065906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.665906 (E_RNA) where: Base-Base interactions energy: -655.115 where: short stacking energy: -277.871 Base-Backbone interact. energy: 0.392 local terms energy: -283.942985 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -86.684 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1085.182068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.182068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.782068 (E_RNA) where: Base-Base interactions energy: -619.041 where: short stacking energy: -245.008 Base-Backbone interact. energy: -0.673 local terms energy: -280.067850 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1000.425188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.425188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.025188 (E_RNA) where: Base-Base interactions energy: -557.038 where: short stacking energy: -219.383 Base-Backbone interact. energy: -1.680 local terms energy: -256.307144 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: -185.400 (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: 148 Temperature: 1.150000 Total energy: -980.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.098713 (E_RNA) where: Base-Base interactions energy: -543.411 where: short stacking energy: -229.782 Base-Backbone interact. energy: 1.457 local terms energy: -253.144445 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -980.531608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.531608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.131608 (E_RNA) where: Base-Base interactions energy: -547.297 where: short stacking energy: -217.627 Base-Backbone interact. energy: 2.268 local terms energy: -250.102555 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -955.533563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.533563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.133563 (E_RNA) where: Base-Base interactions energy: -551.304 where: short stacking energy: -220.683 Base-Backbone interact. energy: -1.408 local terms energy: -217.421579 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -923.726838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.726838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.126838 (E_RNA) where: Base-Base interactions energy: -521.952 where: short stacking energy: -211.695 Base-Backbone interact. energy: 0.900 local terms energy: -219.074871 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -919.277107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.277107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.277107 (E_RNA) where: Base-Base interactions energy: -510.361 where: short stacking energy: -207.545 Base-Backbone interact. energy: 0.224 local terms energy: -229.140100 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1154.031157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.031157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.431157 (E_RNA) where: Base-Base interactions energy: -669.612 where: short stacking energy: -277.896 Base-Backbone interact. energy: 0.544 local terms energy: -301.362757 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -82.509 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1108.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.795714 (E_RNA) where: Base-Base interactions energy: -644.326 where: short stacking energy: -276.087 Base-Backbone interact. energy: -0.390 local terms energy: -295.079712 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -81.315 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1126.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.234964 (E_RNA) where: Base-Base interactions energy: -684.358 where: short stacking energy: -277.026 Base-Backbone interact. energy: -0.522 local terms energy: -263.354892 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: -178.200 (S_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: 149 Temperature: 1.050000 Total energy: -1094.448619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.448619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.248619 (E_RNA) where: Base-Base interactions energy: -629.521 where: short stacking energy: -261.275 Base-Backbone interact. energy: -0.130 local terms energy: -277.597569 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -974.692896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.692896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.892896 (E_RNA) where: Base-Base interactions energy: -548.794 where: short stacking energy: -216.690 Base-Backbone interact. energy: -0.184 local terms energy: -243.915093 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -979.299290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.899290 (E_RNA) where: Base-Base interactions energy: -542.370 where: short stacking energy: -201.845 Base-Backbone interact. energy: 0.983 local terms energy: -252.512218 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -967.360833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.360833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.560833 (E_RNA) where: Base-Base interactions energy: -542.543 where: short stacking energy: -213.753 Base-Backbone interact. energy: -2.956 local terms energy: -240.061280 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -950.054778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.054778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.454778 (E_RNA) where: Base-Base interactions energy: -523.317 where: short stacking energy: -210.752 Base-Backbone interact. energy: -1.786 local terms energy: -241.351710 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -916.044682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.044682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.444682 (E_RNA) where: Base-Base interactions energy: -522.206 where: short stacking energy: -224.242 Base-Backbone interact. energy: -0.319 local terms energy: -218.919761 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: -174.600 (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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -921.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.732090 (E_RNA) where: Base-Base interactions energy: -498.553 where: short stacking energy: -198.668 Base-Backbone interact. energy: 0.244 local terms energy: -241.423183 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1158.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.235451 (E_RNA) where: Base-Base interactions energy: -672.526 where: short stacking energy: -273.169 Base-Backbone interact. energy: -0.636 local terms energy: -300.073531 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: -185.400 (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: 150 Temperature: 0.950000 Total energy: -1142.466227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.466227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.266227 (E_RNA) where: Base-Base interactions energy: -661.339 where: short stacking energy: -273.267 Base-Backbone interact. energy: -0.755 local terms energy: -311.171665 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -87.293 Dist. restrs. and SS energy: -169.200 (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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1125.291948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.291948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.091948 (E_RNA) where: Base-Base interactions energy: -663.111 where: short stacking energy: -267.760 Base-Backbone interact. energy: -2.477 local terms energy: -281.504211 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -72.646 Dist. restrs. and SS energy: -178.200 (S_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: 150 Temperature: 1.050000 Total energy: -1085.145626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.145626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.745626 (E_RNA) where: Base-Base interactions energy: -624.171 where: short stacking energy: -273.155 Base-Backbone interact. energy: -0.646 local terms energy: -274.928576 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -993.549074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.549074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.549074 (E_RNA) where: Base-Base interactions energy: -546.749 where: short stacking energy: -237.115 Base-Backbone interact. energy: -1.410 local terms energy: -265.390058 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -976.400714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.400714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.800714 (E_RNA) where: Base-Base interactions energy: -537.913 where: short stacking energy: -206.950 Base-Backbone interact. energy: -2.479 local terms energy: -252.408783 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -975.496050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.496050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.696050 (E_RNA) where: Base-Base interactions energy: -549.634 where: short stacking energy: -227.748 Base-Backbone interact. energy: -0.617 local terms energy: -243.445135 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -919.405623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.405623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.005623 (E_RNA) where: Base-Base interactions energy: -503.641 where: short stacking energy: -202.830 Base-Backbone interact. energy: 2.128 local terms energy: -232.492836 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -909.148922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.148922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.748922 (E_RNA) where: Base-Base interactions energy: -505.280 where: short stacking energy: -183.736 Base-Backbone interact. energy: -0.877 local terms energy: -217.592091 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -185.400 (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: 150 Temperature: 1.350000 Total energy: -891.501512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.501512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.301512 (E_RNA) where: Base-Base interactions energy: -490.966 where: short stacking energy: -188.567 Base-Backbone interact. energy: -2.049 local terms energy: -220.286301 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1154.932230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.932230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.732230 (E_RNA) where: Base-Base interactions energy: -661.252 where: short stacking energy: -276.034 Base-Backbone interact. energy: -0.249 local terms energy: -306.231189 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: -187.200 (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: 151 Temperature: 0.950000 Total energy: -1141.658499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.658499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.658499 (E_RNA) where: Base-Base interactions energy: -679.005 where: short stacking energy: -282.653 Base-Backbone interact. energy: 3.806 local terms energy: -286.459715 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: -180.000 (S_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: 151 Temperature: 1.000000 Total energy: -1091.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.928354 (E_RNA) where: Base-Base interactions energy: -639.698 where: short stacking energy: -272.013 Base-Backbone interact. energy: -0.027 local terms energy: -286.202999 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: -165.600 (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: 151 Temperature: 1.050000 Total energy: -1089.940952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.940952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.340952 (E_RNA) where: Base-Base interactions energy: -641.457 where: short stacking energy: -259.047 Base-Backbone interact. energy: 0.694 local terms energy: -265.578217 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1003.935223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.935223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.335223 (E_RNA) where: Base-Base interactions energy: -570.059 where: short stacking energy: -227.441 Base-Backbone interact. energy: 2.246 local terms energy: -252.522036 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -979.212325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.212325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.612325 (E_RNA) where: Base-Base interactions energy: -556.563 where: short stacking energy: -215.844 Base-Backbone interact. energy: 3.269 local terms energy: -242.318552 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -959.131725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.131725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.131725 (E_RNA) where: Base-Base interactions energy: -529.804 where: short stacking energy: -212.120 Base-Backbone interact. energy: -0.945 local terms energy: -248.383444 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -956.681117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.681117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.081117 (E_RNA) where: Base-Base interactions energy: -555.835 where: short stacking energy: -219.339 Base-Backbone interact. energy: -0.093 local terms energy: -217.152753 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -923.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.117674 (E_RNA) where: Base-Base interactions energy: -518.852 where: short stacking energy: -208.471 Base-Backbone interact. energy: 1.261 local terms energy: -222.527221 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: -183.600 (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: 151 Temperature: 1.350000 Total energy: -866.165026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.165026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.165026 (E_RNA) where: Base-Base interactions energy: -469.881 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.505 local terms energy: -215.779140 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1153.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.426987 (E_RNA) where: Base-Base interactions energy: -662.696 where: short stacking energy: -283.659 Base-Backbone interact. energy: -1.702 local terms energy: -302.028729 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: -187.200 (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: 152 Temperature: 0.950000 Total energy: -1156.358144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.358144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.358144 (E_RNA) where: Base-Base interactions energy: -671.198 where: short stacking energy: -277.250 Base-Backbone interact. energy: 0.302 local terms energy: -305.462182 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -80.356 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -1084.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.811246 (E_RNA) where: Base-Base interactions energy: -617.372 where: short stacking energy: -239.022 Base-Backbone interact. energy: -0.110 local terms energy: -283.329958 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1066.502031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.502031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.102031 (E_RNA) where: Base-Base interactions energy: -610.268 where: short stacking energy: -272.449 Base-Backbone interact. energy: -0.642 local terms energy: -288.192980 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -999.578139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.578139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.378139 (E_RNA) where: Base-Base interactions energy: -554.990 where: short stacking energy: -225.447 Base-Backbone interact. energy: -1.830 local terms energy: -255.557915 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1009.743748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.743748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.543748 (E_RNA) where: Base-Base interactions energy: -566.619 where: short stacking energy: -249.594 Base-Backbone interact. energy: -0.798 local terms energy: -255.127132 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -993.340801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.340801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.940801 (E_RNA) where: Base-Base interactions energy: -550.602 where: short stacking energy: -211.489 Base-Backbone interact. energy: -2.042 local terms energy: -255.297126 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -950.425694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.425694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.625694 (E_RNA) where: Base-Base interactions energy: -543.569 where: short stacking energy: -212.835 Base-Backbone interact. energy: 3.049 local terms energy: -228.105314 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -906.141728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.141728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.941728 (E_RNA) where: Base-Base interactions energy: -502.822 where: short stacking energy: -191.977 Base-Backbone interact. energy: -0.567 local terms energy: -215.552249 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -801.591846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.591846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.791846 (E_RNA) where: Base-Base interactions energy: -465.726 where: short stacking energy: -185.208 Base-Backbone interact. energy: -1.483 local terms energy: -170.582805 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1145.852612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.852612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.652612 (E_RNA) where: Base-Base interactions energy: -664.006 where: short stacking energy: -282.638 Base-Backbone interact. energy: -1.076 local terms energy: -293.570620 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -80.755 Dist. restrs. and SS energy: -187.200 (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: 153 Temperature: 0.950000 Total energy: -1151.074745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.074745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.874745 (E_RNA) where: Base-Base interactions energy: -678.544 where: short stacking energy: -275.023 Base-Backbone interact. energy: -1.253 local terms energy: -293.077155 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: -178.200 (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: 153 Temperature: 1.000000 Total energy: -1088.271421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.271421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.471421 (E_RNA) where: Base-Base interactions energy: -619.841 where: short stacking energy: -256.775 Base-Backbone interact. energy: -0.997 local terms energy: -285.632760 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1051.332420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.332420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.132420 (E_RNA) where: Base-Base interactions energy: -617.078 where: short stacking energy: -264.964 Base-Backbone interact. energy: -0.647 local terms energy: -273.407079 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -76.573 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -985.778770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.778770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.578770 (E_RNA) where: Base-Base interactions energy: -534.295 where: short stacking energy: -222.037 Base-Backbone interact. energy: -0.603 local terms energy: -263.681393 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -976.283423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.283423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.683423 (E_RNA) where: Base-Base interactions energy: -546.959 where: short stacking energy: -222.746 Base-Backbone interact. energy: -0.555 local terms energy: -245.169749 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -953.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.121158 (E_RNA) where: Base-Base interactions energy: -532.749 where: short stacking energy: -218.863 Base-Backbone interact. energy: 3.967 local terms energy: -243.338617 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -961.500304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.500304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.100304 (E_RNA) where: Base-Base interactions energy: -530.401 where: short stacking energy: -203.995 Base-Backbone interact. energy: -1.118 local terms energy: -244.580566 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -903.354271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.354271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.954271 (E_RNA) where: Base-Base interactions energy: -507.287 where: short stacking energy: -195.062 Base-Backbone interact. energy: 0.085 local terms energy: -219.752691 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: -176.400 (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: 153 Temperature: 1.350000 Total energy: -869.182475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.182475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.982475 (E_RNA) where: Base-Base interactions energy: -484.359 where: short stacking energy: -185.189 Base-Backbone interact. energy: 1.780 local terms energy: -208.403679 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1155.673726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.673726 (E_RNA) where: Base-Base interactions energy: -677.288 where: short stacking energy: -286.776 Base-Backbone interact. energy: -0.323 local terms energy: -298.061982 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -65.985 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1127.299188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.299188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.099188 (E_RNA) where: Base-Base interactions energy: -637.139 where: short stacking energy: -277.644 Base-Backbone interact. energy: -0.299 local terms energy: -302.661567 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -88.320 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1100.308182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.308182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.508182 (E_RNA) where: Base-Base interactions energy: -643.903 where: short stacking energy: -287.134 Base-Backbone interact. energy: -0.253 local terms energy: -292.352363 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -88.665 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1068.928894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.928894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.728894 (E_RNA) where: Base-Base interactions energy: -597.769 where: short stacking energy: -254.539 Base-Backbone interact. energy: -0.134 local terms energy: -283.826228 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: -187.200 (S_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: 154 Temperature: 1.100000 Total energy: -1002.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.115565 (E_RNA) where: Base-Base interactions energy: -555.002 where: short stacking energy: -227.842 Base-Backbone interact. energy: -2.529 local terms energy: -259.584683 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: -185.400 (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: 154 Temperature: 1.150000 Total energy: -957.867823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.867823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.467823 (E_RNA) where: Base-Base interactions energy: -536.662 where: short stacking energy: -219.616 Base-Backbone interact. energy: -1.488 local terms energy: -234.317787 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -957.972734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.972734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.972734 (E_RNA) where: Base-Base interactions energy: -542.461 where: short stacking energy: -221.871 Base-Backbone interact. energy: 0.493 local terms energy: -236.004561 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: -180.000 (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: 154 Temperature: 1.250000 Total energy: -919.949765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.949765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.749765 (E_RNA) where: Base-Base interactions energy: -523.462 where: short stacking energy: -203.429 Base-Backbone interact. energy: -1.196 local terms energy: -217.092030 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -867.889598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.889598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.289598 (E_RNA) where: Base-Base interactions energy: -483.520 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.445 local terms energy: -209.325486 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: -174.600 (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: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -854.588982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.588982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.988982 (E_RNA) where: Base-Base interactions energy: -491.148 where: short stacking energy: -189.234 Base-Backbone interact. energy: -0.033 local terms energy: -179.808550 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1160.549869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.549869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.349869 (E_RNA) where: Base-Base interactions energy: -679.563 where: short stacking energy: -278.419 Base-Backbone interact. energy: -1.838 local terms energy: -300.949038 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1128.070943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.070943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.470943 (E_RNA) where: Base-Base interactions energy: -645.836 where: short stacking energy: -272.148 Base-Backbone interact. energy: -0.252 local terms energy: -298.382798 where: bonds (distance) C4'-P energy: -56.375 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -82.429 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1100.527993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.127993 (E_RNA) where: Base-Base interactions energy: -642.708 where: short stacking energy: -276.840 Base-Backbone interact. energy: -0.245 local terms energy: -290.174996 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1085.945404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.945404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.945404 (E_RNA) where: Base-Base interactions energy: -616.672 where: short stacking energy: -246.951 Base-Backbone interact. energy: 0.978 local terms energy: -290.250746 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -991.686600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.686600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.286600 (E_RNA) where: Base-Base interactions energy: -550.021 where: short stacking energy: -235.017 Base-Backbone interact. energy: -2.238 local terms energy: -254.027821 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: -185.400 (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: 155 Temperature: 1.150000 Total energy: -944.964695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.964695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.764695 (E_RNA) where: Base-Base interactions energy: -506.911 where: short stacking energy: -193.413 Base-Backbone interact. energy: 2.376 local terms energy: -253.229127 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -939.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.566984 (E_RNA) where: Base-Base interactions energy: -522.430 where: short stacking energy: -197.663 Base-Backbone interact. energy: -1.232 local terms energy: -231.905319 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -904.953232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.953232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.353232 (E_RNA) where: Base-Base interactions energy: -502.350 where: short stacking energy: -191.357 Base-Backbone interact. energy: -0.661 local terms energy: -227.342059 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -869.644737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.644737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.044737 (E_RNA) where: Base-Base interactions energy: -497.447 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.949 local terms energy: -187.648252 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -879.145837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.145837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.545837 (E_RNA) where: Base-Base interactions energy: -487.765 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.152 local terms energy: -207.628864 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1160.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.370999 (E_RNA) where: Base-Base interactions energy: -681.955 where: short stacking energy: -275.771 Base-Backbone interact. energy: 0.706 local terms energy: -299.122357 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -67.953 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1122.309196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.309196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.909196 (E_RNA) where: Base-Base interactions energy: -653.619 where: short stacking energy: -278.914 Base-Backbone interact. energy: -0.793 local terms energy: -282.497334 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -79.811 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1088.941991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.941991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.941991 (E_RNA) where: Base-Base interactions energy: -619.106 where: short stacking energy: -282.041 Base-Backbone interact. energy: -0.288 local terms energy: -307.548223 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -85.851 Dist. restrs. and SS energy: -162.000 (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: 156 Temperature: 1.050000 Total energy: -1082.876863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.876863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.476863 (E_RNA) where: Base-Base interactions energy: -618.136 where: short stacking energy: -251.694 Base-Backbone interact. energy: 0.862 local terms energy: -280.202996 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1011.575069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.575069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.375069 (E_RNA) where: Base-Base interactions energy: -582.648 where: short stacking energy: -234.439 Base-Backbone interact. energy: -3.420 local terms energy: -238.307266 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -946.034033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.034033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.234033 (E_RNA) where: Base-Base interactions energy: -533.164 where: short stacking energy: -206.877 Base-Backbone interact. energy: 1.131 local terms energy: -232.201043 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -955.999672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.999672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.599672 (E_RNA) where: Base-Base interactions energy: -535.016 where: short stacking energy: -210.799 Base-Backbone interact. energy: -1.466 local terms energy: -234.117855 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -923.118228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.118228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.518228 (E_RNA) where: Base-Base interactions energy: -515.013 where: short stacking energy: -210.991 Base-Backbone interact. energy: -1.223 local terms energy: -232.282303 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -911.557474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.557474 (E_RNA) where: Base-Base interactions energy: -515.481 where: short stacking energy: -202.438 Base-Backbone interact. energy: -0.894 local terms energy: -215.181883 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -883.479629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.479629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.279629 (E_RNA) where: Base-Base interactions energy: -490.277 where: short stacking energy: -181.866 Base-Backbone interact. energy: -1.723 local terms energy: -204.279466 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1166.061580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.061580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.661580 (E_RNA) where: Base-Base interactions energy: -681.687 where: short stacking energy: -280.108 Base-Backbone interact. energy: -2.154 local terms energy: -305.820584 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1107.070934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.070934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.470934 (E_RNA) where: Base-Base interactions energy: -633.240 where: short stacking energy: -264.917 Base-Backbone interact. energy: -0.106 local terms energy: -290.124947 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1099.490634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.490634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.690634 (E_RNA) where: Base-Base interactions energy: -628.804 where: short stacking energy: -269.809 Base-Backbone interact. energy: -1.778 local terms energy: -305.109429 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1045.234558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.834558 (E_RNA) where: Base-Base interactions energy: -587.007 where: short stacking energy: -238.050 Base-Backbone interact. energy: -0.515 local terms energy: -272.311685 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: -185.400 (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: 157 Temperature: 1.100000 Total energy: -1041.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.748237 (E_RNA) where: Base-Base interactions energy: -602.769 where: short stacking energy: -250.607 Base-Backbone interact. energy: 1.242 local terms energy: -256.221632 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -965.054985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.054985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.854985 (E_RNA) where: Base-Base interactions energy: -521.562 where: short stacking energy: -217.361 Base-Backbone interact. energy: -1.011 local terms energy: -255.281626 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -917.533754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.533754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.733754 (E_RNA) where: Base-Base interactions energy: -506.631 where: short stacking energy: -207.230 Base-Backbone interact. energy: -2.414 local terms energy: -226.688962 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -921.353952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.353952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.153952 (E_RNA) where: Base-Base interactions energy: -498.081 where: short stacking energy: -196.976 Base-Backbone interact. energy: -0.494 local terms energy: -235.578959 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -885.061901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.061901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.661901 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -189.034 Base-Backbone interact. energy: 0.682 local terms energy: -180.612152 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: -185.400 (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: 157 Temperature: 1.350000 Total energy: -908.025321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.025321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.625321 (E_RNA) where: Base-Base interactions energy: -502.066 where: short stacking energy: -195.321 Base-Backbone interact. energy: -1.584 local terms energy: -218.974905 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1179.881203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.881203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.281203 (E_RNA) where: Base-Base interactions energy: -698.808 where: short stacking energy: -280.263 Base-Backbone interact. energy: 1.610 local terms energy: -308.083377 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1119.483129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.483129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.283129 (E_RNA) where: Base-Base interactions energy: -633.646 where: short stacking energy: -277.975 Base-Backbone interact. energy: -0.668 local terms energy: -297.968994 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -79.374 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1066.679587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.679587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.879587 (E_RNA) where: Base-Base interactions energy: -614.921 where: short stacking energy: -260.684 Base-Backbone interact. energy: 1.029 local terms energy: -279.988076 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1050.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.218572 (E_RNA) where: Base-Base interactions energy: -602.513 where: short stacking energy: -245.783 Base-Backbone interact. energy: -1.040 local terms energy: -263.665695 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1058.498933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.498933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.298933 (E_RNA) where: Base-Base interactions energy: -597.438 where: short stacking energy: -250.973 Base-Backbone interact. energy: 0.243 local terms energy: -274.103583 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -970.075365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.075365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.675365 (E_RNA) where: Base-Base interactions energy: -544.696 where: short stacking energy: -220.801 Base-Backbone interact. energy: -0.168 local terms energy: -239.811220 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -935.255193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.255193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.855193 (E_RNA) where: Base-Base interactions energy: -506.269 where: short stacking energy: -198.371 Base-Backbone interact. energy: -0.629 local terms energy: -242.956514 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -925.767026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.767026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.567026 (E_RNA) where: Base-Base interactions energy: -504.996 where: short stacking energy: -199.025 Base-Backbone interact. energy: -0.527 local terms energy: -233.043783 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -882.122117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.122117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.722117 (E_RNA) where: Base-Base interactions energy: -500.878 where: short stacking energy: -196.704 Base-Backbone interact. energy: 1.363 local terms energy: -197.206581 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: -185.400 (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: 158 Temperature: 1.350000 Total energy: -857.209895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.209895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.409895 (E_RNA) where: Base-Base interactions energy: -500.497 where: short stacking energy: -172.285 Base-Backbone interact. energy: 0.348 local terms energy: -175.260753 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1173.904783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.904783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.704783 (E_RNA) where: Base-Base interactions energy: -684.039 where: short stacking energy: -280.580 Base-Backbone interact. energy: 0.288 local terms energy: -311.953671 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -79.633 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1112.776829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.776829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.176829 (E_RNA) where: Base-Base interactions energy: -638.970 where: short stacking energy: -260.743 Base-Backbone interact. energy: -0.734 local terms energy: -289.473077 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1060.881038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.881038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.281038 (E_RNA) where: Base-Base interactions energy: -626.126 where: short stacking energy: -253.950 Base-Backbone interact. energy: -0.629 local terms energy: -259.526202 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: -174.600 (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: 159 Temperature: 1.050000 Total energy: -1074.126653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.126653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.926653 (E_RNA) where: Base-Base interactions energy: -619.957 where: short stacking energy: -262.808 Base-Backbone interact. energy: -0.358 local terms energy: -266.611385 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -79.551 Dist. restrs. and SS energy: -187.200 (S_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: 159 Temperature: 1.100000 Total energy: -1025.796172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.796172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.596172 (E_RNA) where: Base-Base interactions energy: -578.201 where: short stacking energy: -247.862 Base-Backbone interact. energy: 0.056 local terms energy: -260.450637 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -960.946022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.946022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.146022 (E_RNA) where: Base-Base interactions energy: -536.596 where: short stacking energy: -206.605 Base-Backbone interact. energy: -1.377 local terms energy: -241.173228 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -952.450464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.450464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.050464 (E_RNA) where: Base-Base interactions energy: -531.842 where: short stacking energy: -208.943 Base-Backbone interact. energy: 0.314 local terms energy: -235.523162 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -926.444328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.444328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.844328 (E_RNA) where: Base-Base interactions energy: -514.967 where: short stacking energy: -203.006 Base-Backbone interact. energy: 0.007 local terms energy: -227.883937 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -911.665104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.665104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.065104 (E_RNA) where: Base-Base interactions energy: -489.629 where: short stacking energy: -186.209 Base-Backbone interact. energy: 0.697 local terms energy: -239.132732 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: -183.600 (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: 159 Temperature: 1.350000 Total energy: -829.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.159006 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -161.733 Base-Backbone interact. energy: 1.074 local terms energy: -213.064197 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1157.028235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.028235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.828235 (E_RNA) where: Base-Base interactions energy: -669.136 where: short stacking energy: -274.885 Base-Backbone interact. energy: -0.735 local terms energy: -308.957167 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -81.026 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1132.577918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.577918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.377918 (E_RNA) where: Base-Base interactions energy: -654.927 where: short stacking energy: -283.807 Base-Backbone interact. energy: -0.704 local terms energy: -289.746951 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -85.505 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1088.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.682439 (E_RNA) where: Base-Base interactions energy: -635.679 where: short stacking energy: -263.126 Base-Backbone interact. energy: 1.760 local terms energy: -285.763365 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -84.245 Dist. restrs. and SS energy: -169.200 (S_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: 160 Temperature: 1.050000 Total energy: -1095.493108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.493108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.093108 (E_RNA) where: Base-Base interactions energy: -629.623 where: short stacking energy: -264.791 Base-Backbone interact. energy: 2.655 local terms energy: -283.125112 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -84.415 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -994.636018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.636018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.636018 (E_RNA) where: Base-Base interactions energy: -557.679 where: short stacking energy: -238.910 Base-Backbone interact. energy: -1.753 local terms energy: -255.203869 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -975.227927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.227927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.827927 (E_RNA) where: Base-Base interactions energy: -528.461 where: short stacking energy: -221.375 Base-Backbone interact. energy: -1.954 local terms energy: -259.413461 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -948.757413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.757413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.957413 (E_RNA) where: Base-Base interactions energy: -538.599 where: short stacking energy: -218.025 Base-Backbone interact. energy: -0.328 local terms energy: -228.030548 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -908.339554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.339554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.339554 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -194.149 Base-Backbone interact. energy: 0.059 local terms energy: -219.024771 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -905.114254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.114254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.714254 (E_RNA) where: Base-Base interactions energy: -489.118 where: short stacking energy: -196.448 Base-Backbone interact. energy: -2.163 local terms energy: -237.433729 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: -176.400 (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: 160 Temperature: 1.350000 Total energy: -878.267878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.267878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.267878 (E_RNA) where: Base-Base interactions energy: -476.685 where: short stacking energy: -179.563 Base-Backbone interact. energy: -1.055 local terms energy: -220.528150 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1162.427250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.427250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.827250 (E_RNA) where: Base-Base interactions energy: -678.621 where: short stacking energy: -281.977 Base-Backbone interact. energy: -0.799 local terms energy: -308.407271 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1128.459059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.459059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.059059 (E_RNA) where: Base-Base interactions energy: -652.905 where: short stacking energy: -276.418 Base-Backbone interact. energy: -0.303 local terms energy: -289.851192 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -82.963 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1105.468111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.468111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.268111 (E_RNA) where: Base-Base interactions energy: -633.185 where: short stacking energy: -281.642 Base-Backbone interact. energy: -1.209 local terms energy: -301.874671 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: -169.200 (S_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: 161 Temperature: 1.050000 Total energy: -1086.727619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.727619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.927619 (E_RNA) where: Base-Base interactions energy: -623.741 where: short stacking energy: -258.802 Base-Backbone interact. energy: -0.232 local terms energy: -280.954423 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -79.840 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1005.088521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.088521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.488521 (E_RNA) where: Base-Base interactions energy: -561.439 where: short stacking energy: -221.766 Base-Backbone interact. energy: 1.055 local terms energy: -261.104552 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: -183.600 (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: 161 Temperature: 1.150000 Total energy: -987.638134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.638134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.838134 (E_RNA) where: Base-Base interactions energy: -560.136 where: short stacking energy: -228.818 Base-Backbone interact. energy: -0.259 local terms energy: -245.443221 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -935.087603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.087603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.687603 (E_RNA) where: Base-Base interactions energy: -518.588 where: short stacking energy: -205.753 Base-Backbone interact. energy: 1.276 local terms energy: -232.375586 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -916.087149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.087149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.287149 (E_RNA) where: Base-Base interactions energy: -490.989 where: short stacking energy: -199.519 Base-Backbone interact. energy: -0.258 local terms energy: -243.039576 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -914.984030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.984030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.784030 (E_RNA) where: Base-Base interactions energy: -518.969 where: short stacking energy: -204.429 Base-Backbone interact. energy: 1.898 local terms energy: -210.712438 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -863.655390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.655390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.855390 (E_RNA) where: Base-Base interactions energy: -461.366 where: short stacking energy: -169.409 Base-Backbone interact. energy: 0.451 local terms energy: -220.940321 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1162.065809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.065809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.265809 (E_RNA) where: Base-Base interactions energy: -684.143 where: short stacking energy: -280.820 Base-Backbone interact. energy: -1.702 local terms energy: -294.420976 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1122.626701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.626701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.226701 (E_RNA) where: Base-Base interactions energy: -640.826 where: short stacking energy: -267.140 Base-Backbone interact. energy: 1.625 local terms energy: -298.025602 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: -185.400 (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: 162 Temperature: 1.000000 Total energy: -1095.798716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.798716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.598716 (E_RNA) where: Base-Base interactions energy: -630.495 where: short stacking energy: -253.126 Base-Backbone interact. energy: -1.383 local terms energy: -276.720152 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: -187.200 (S_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: 162 Temperature: 1.050000 Total energy: -1065.436094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.436094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.036094 (E_RNA) where: Base-Base interactions energy: -626.646 where: short stacking energy: -251.408 Base-Backbone interact. energy: -1.030 local terms energy: -270.360190 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: -167.400 (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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1008.163009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.163009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.763009 (E_RNA) where: Base-Base interactions energy: -561.908 where: short stacking energy: -240.629 Base-Backbone interact. energy: -1.268 local terms energy: -259.586934 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1006.319314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.319314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.919314 (E_RNA) where: Base-Base interactions energy: -582.946 where: short stacking energy: -224.516 Base-Backbone interact. energy: -0.768 local terms energy: -237.205612 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -959.036690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.036690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.836690 (E_RNA) where: Base-Base interactions energy: -519.859 where: short stacking energy: -204.689 Base-Backbone interact. energy: 0.796 local terms energy: -252.773636 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -929.317458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.317458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.117458 (E_RNA) where: Base-Base interactions energy: -505.393 where: short stacking energy: -200.616 Base-Backbone interact. energy: 1.975 local terms energy: -238.700152 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: -187.200 (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: 162 Temperature: 1.300000 Total energy: -858.449220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.449220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.849220 (E_RNA) where: Base-Base interactions energy: -483.992 where: short stacking energy: -187.132 Base-Backbone interact. energy: 2.281 local terms energy: -193.138166 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: -183.600 (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: 162 Temperature: 1.350000 Total energy: -840.711913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.711913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.311913 (E_RNA) where: Base-Base interactions energy: -455.307 where: short stacking energy: -175.938 Base-Backbone interact. energy: -2.301 local terms energy: -206.704413 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1164.143232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.143232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.943232 (E_RNA) where: Base-Base interactions energy: -687.116 where: short stacking energy: -280.040 Base-Backbone interact. energy: 0.449 local terms energy: -299.276260 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -82.980 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1122.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.951101 (E_RNA) where: Base-Base interactions energy: -643.026 where: short stacking energy: -268.107 Base-Backbone interact. energy: 1.406 local terms energy: -293.331440 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1108.543273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.543273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.143273 (E_RNA) where: Base-Base interactions energy: -647.856 where: short stacking energy: -279.536 Base-Backbone interact. energy: -1.692 local terms energy: -273.595273 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1080.366583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.366583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.766583 (E_RNA) where: Base-Base interactions energy: -623.904 where: short stacking energy: -283.280 Base-Backbone interact. energy: -0.495 local terms energy: -290.367502 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1010.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.815246 (E_RNA) where: Base-Base interactions energy: -569.934 where: short stacking energy: -239.405 Base-Backbone interact. energy: -1.365 local terms energy: -255.516476 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -969.684090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.684090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.284090 (E_RNA) where: Base-Base interactions energy: -540.417 where: short stacking energy: -214.164 Base-Backbone interact. energy: 3.687 local terms energy: -247.553616 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -965.495825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.495825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.295825 (E_RNA) where: Base-Base interactions energy: -538.764 where: short stacking energy: -213.738 Base-Backbone interact. energy: -1.440 local terms energy: -238.091726 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -926.118593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.118593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.918593 (E_RNA) where: Base-Base interactions energy: -520.087 where: short stacking energy: -196.888 Base-Backbone interact. energy: 0.273 local terms energy: -219.104224 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: -187.200 (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: 163 Temperature: 1.300000 Total energy: -887.064042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.064042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.064042 (E_RNA) where: Base-Base interactions energy: -485.869 where: short stacking energy: -185.520 Base-Backbone interact. energy: 0.029 local terms energy: -221.223943 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -817.115218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.115218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.515218 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.609 local terms energy: -217.423263 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1170.362638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.362638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.162638 (E_RNA) where: Base-Base interactions energy: -683.608 where: short stacking energy: -263.979 Base-Backbone interact. energy: -1.056 local terms energy: -307.498362 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -68.713 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -81.528 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1123.475025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.475025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.275025 (E_RNA) where: Base-Base interactions energy: -635.896 where: short stacking energy: -271.281 Base-Backbone interact. energy: 0.334 local terms energy: -300.713253 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -83.062 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1047.785362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.985362 (E_RNA) where: Base-Base interactions energy: -597.371 where: short stacking energy: -259.784 Base-Backbone interact. energy: -0.904 local terms energy: -285.710830 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1091.974929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.974929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.374929 (E_RNA) where: Base-Base interactions energy: -632.292 where: short stacking energy: -280.281 Base-Backbone interact. energy: -0.455 local terms energy: -275.628079 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1006.872525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.872525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.272525 (E_RNA) where: Base-Base interactions energy: -559.707 where: short stacking energy: -231.916 Base-Backbone interact. energy: -0.107 local terms energy: -263.458228 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: -183.600 (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: 164 Temperature: 1.150000 Total energy: -971.002386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.002386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.202386 (E_RNA) where: Base-Base interactions energy: -548.761 where: short stacking energy: -233.667 Base-Backbone interact. energy: -1.800 local terms energy: -238.641210 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -976.227774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.227774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.827774 (E_RNA) where: Base-Base interactions energy: -551.424 where: short stacking energy: -204.697 Base-Backbone interact. energy: -0.764 local terms energy: -238.639914 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -918.624943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.624943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.424943 (E_RNA) where: Base-Base interactions energy: -524.979 where: short stacking energy: -198.809 Base-Backbone interact. energy: -0.973 local terms energy: -214.473323 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -178.200 (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: 164 Temperature: 1.300000 Total energy: -859.265569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.265569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.865569 (E_RNA) where: Base-Base interactions energy: -470.556 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.359 local terms energy: -202.950466 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: -185.400 (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: 164 Temperature: 1.350000 Total energy: -850.254360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.254360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.854360 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -179.693 Base-Backbone interact. energy: 0.861 local terms energy: -189.543630 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1171.821784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.821784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.621784 (E_RNA) where: Base-Base interactions energy: -687.590 where: short stacking energy: -286.815 Base-Backbone interact. energy: -0.797 local terms energy: -305.234503 where: bonds (distance) C4'-P energy: -57.553 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -82.429 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1061.676513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.676513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.276513 (E_RNA) where: Base-Base interactions energy: -598.046 where: short stacking energy: -252.924 Base-Backbone interact. energy: -1.284 local terms energy: -294.946165 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: -167.400 (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: 165 Temperature: 1.000000 Total energy: -1107.738585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.738585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.538585 (E_RNA) where: Base-Base interactions energy: -630.330 where: short stacking energy: -262.273 Base-Backbone interact. energy: -0.472 local terms energy: -289.737482 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -82.075 Dist. restrs. and SS energy: -187.200 (S_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: -1087.477547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.477547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.877547 (E_RNA) where: Base-Base interactions energy: -623.810 where: short stacking energy: -267.802 Base-Backbone interact. energy: -1.185 local terms energy: -278.882246 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -78.781 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -992.391828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.191828 (E_RNA) where: Base-Base interactions energy: -560.126 where: short stacking energy: -217.784 Base-Backbone interact. energy: 0.084 local terms energy: -245.149563 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -983.681492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.681492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.481492 (E_RNA) where: Base-Base interactions energy: -559.378 where: short stacking energy: -218.559 Base-Backbone interact. energy: 2.586 local terms energy: -239.689354 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -976.656183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.656183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.256183 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -217.213 Base-Backbone interact. energy: 2.090 local terms energy: -251.489501 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -865.505888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.505888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.305888 (E_RNA) where: Base-Base interactions energy: -475.561 where: short stacking energy: -191.841 Base-Backbone interact. energy: 3.270 local terms energy: -215.015074 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -863.035110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.035110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.035110 (E_RNA) where: Base-Base interactions energy: -469.815 where: short stacking energy: -170.938 Base-Backbone interact. energy: -1.122 local terms energy: -212.097546 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -828.956117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.956117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.556117 (E_RNA) where: Base-Base interactions energy: -456.541 where: short stacking energy: -171.516 Base-Backbone interact. energy: -1.086 local terms energy: -203.928645 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1160.217488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.217488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.017488 (E_RNA) where: Base-Base interactions energy: -680.945 where: short stacking energy: -279.748 Base-Backbone interact. energy: -0.101 local terms energy: -300.971647 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1064.518782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.118782 (E_RNA) where: Base-Base interactions energy: -609.896 where: short stacking energy: -247.804 Base-Backbone interact. energy: -0.823 local terms energy: -286.399229 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: -167.400 (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: 166 Temperature: 1.000000 Total energy: -1116.636896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.636896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.436896 (E_RNA) where: Base-Base interactions energy: -629.307 where: short stacking energy: -275.805 Base-Backbone interact. energy: -0.495 local terms energy: -299.634656 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -80.288 Dist. restrs. and SS energy: -187.200 (S_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: 166 Temperature: 1.050000 Total energy: -1090.278378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.278378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.478378 (E_RNA) where: Base-Base interactions energy: -626.281 where: short stacking energy: -262.618 Base-Backbone interact. energy: 2.118 local terms energy: -284.314934 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -993.988475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.988475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.988475 (E_RNA) where: Base-Base interactions energy: -568.318 where: short stacking energy: -217.573 Base-Backbone interact. energy: -2.906 local terms energy: -242.765004 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -960.896992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.896992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.296992 (E_RNA) where: Base-Base interactions energy: -536.721 where: short stacking energy: -230.797 Base-Backbone interact. energy: -1.331 local terms energy: -239.245153 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -964.385801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.385801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.585801 (E_RNA) where: Base-Base interactions energy: -543.018 where: short stacking energy: -207.910 Base-Backbone interact. energy: -0.610 local terms energy: -238.957752 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -872.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.243603 (E_RNA) where: Base-Base interactions energy: -468.347 where: short stacking energy: -185.216 Base-Backbone interact. energy: -0.469 local terms energy: -225.427368 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -864.650438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.650438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.450438 (E_RNA) where: Base-Base interactions energy: -481.202 where: short stacking energy: -183.171 Base-Backbone interact. energy: -0.824 local terms energy: -204.424308 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -803.048996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.048996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.648996 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.546 local terms energy: -199.800612 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1155.823833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.823833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.823833 (E_RNA) where: Base-Base interactions energy: -676.891 where: short stacking energy: -274.715 Base-Backbone interact. energy: -1.819 local terms energy: -297.113915 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1122.847957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.847957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.647957 (E_RNA) where: Base-Base interactions energy: -644.697 where: short stacking energy: -284.980 Base-Backbone interact. energy: -1.262 local terms energy: -289.689217 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -78.879 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1075.305337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.305337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.305337 (E_RNA) where: Base-Base interactions energy: -614.483 where: short stacking energy: -263.358 Base-Backbone interact. energy: -0.713 local terms energy: -289.109490 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -43.515 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1086.758644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.758644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.358644 (E_RNA) where: Base-Base interactions energy: -609.064 where: short stacking energy: -266.071 Base-Backbone interact. energy: -2.325 local terms energy: -289.970284 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1024.895972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.895972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.295972 (E_RNA) where: Base-Base interactions energy: -582.761 where: short stacking energy: -250.617 Base-Backbone interact. energy: 1.207 local terms energy: -259.741698 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: -183.600 (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: 167 Temperature: 1.150000 Total energy: -1005.767288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.767288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.567288 (E_RNA) where: Base-Base interactions energy: -559.939 where: short stacking energy: -231.647 Base-Backbone interact. energy: 0.333 local terms energy: -258.961694 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -962.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.626478 (E_RNA) where: Base-Base interactions energy: -534.247 where: short stacking energy: -217.912 Base-Backbone interact. energy: 0.878 local terms energy: -247.257054 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -880.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.285913 (E_RNA) where: Base-Base interactions energy: -483.393 where: short stacking energy: -186.463 Base-Backbone interact. energy: 1.965 local terms energy: -216.857748 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -867.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.441435 (E_RNA) where: Base-Base interactions energy: -482.460 where: short stacking energy: -200.839 Base-Backbone interact. energy: 3.904 local terms energy: -212.885624 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -176.400 (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: 167 Temperature: 1.350000 Total energy: -796.839754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.839754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.439754 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.510 local terms energy: -211.360941 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: -158.400 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1153.925091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.925091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.725091 (E_RNA) where: Base-Base interactions energy: -672.946 where: short stacking energy: -269.930 Base-Backbone interact. energy: -0.584 local terms energy: -302.195069 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -76.892 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1112.423275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.423275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.823275 (E_RNA) where: Base-Base interactions energy: -632.658 where: short stacking energy: -267.733 Base-Backbone interact. energy: -0.251 local terms energy: -295.914207 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -81.917 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1083.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.855331 (E_RNA) where: Base-Base interactions energy: -616.262 where: short stacking energy: -260.626 Base-Backbone interact. energy: -2.651 local terms energy: -294.941670 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: -169.200 (S_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: 168 Temperature: 1.050000 Total energy: -1069.804622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.804622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.004622 (E_RNA) where: Base-Base interactions energy: -607.479 where: short stacking energy: -251.681 Base-Backbone interact. energy: -0.483 local terms energy: -280.042329 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -994.286343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.286343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.486343 (E_RNA) where: Base-Base interactions energy: -536.601 where: short stacking energy: -214.317 Base-Backbone interact. energy: -1.982 local terms energy: -273.903641 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -984.801101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.801101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.601101 (E_RNA) where: Base-Base interactions energy: -552.717 where: short stacking energy: -209.893 Base-Backbone interact. energy: -1.715 local terms energy: -243.169364 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -953.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.013109 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -205.291 Base-Backbone interact. energy: -0.188 local terms energy: -238.842727 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -899.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.083013 (E_RNA) where: Base-Base interactions energy: -495.040 where: short stacking energy: -196.525 Base-Backbone interact. energy: 1.083 local terms energy: -222.125526 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -865.325101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.325101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.325101 (E_RNA) where: Base-Base interactions energy: -483.242 where: short stacking energy: -178.759 Base-Backbone interact. energy: 1.613 local terms energy: -203.696569 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -738.483664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.483664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683664 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.563 local terms energy: -180.591091 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1158.897951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.897951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.497951 (E_RNA) where: Base-Base interactions energy: -679.003 where: short stacking energy: -291.465 Base-Backbone interact. energy: 1.412 local terms energy: -304.907403 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -84.779 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1124.479975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.479975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.279975 (E_RNA) where: Base-Base interactions energy: -653.557 where: short stacking energy: -279.457 Base-Backbone interact. energy: -0.952 local terms energy: -282.770929 where: bonds (distance) C4'-P energy: -57.591 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1090.186173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.186173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.986173 (E_RNA) where: Base-Base interactions energy: -635.932 where: short stacking energy: -267.008 Base-Backbone interact. energy: -1.759 local terms energy: -283.294490 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: -169.200 (S_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: 169 Temperature: 1.050000 Total energy: -1073.023087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.023087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.623087 (E_RNA) where: Base-Base interactions energy: -607.633 where: short stacking energy: -245.924 Base-Backbone interact. energy: -0.598 local terms energy: -279.391734 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -66.030 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1012.246505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.246505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.846505 (E_RNA) where: Base-Base interactions energy: -572.002 where: short stacking energy: -241.386 Base-Backbone interact. energy: 2.753 local terms energy: -257.597345 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: -185.400 (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: 169 Temperature: 1.150000 Total energy: -984.347723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.347723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.947723 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -216.306 Base-Backbone interact. energy: -0.258 local terms energy: -244.508042 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -996.928117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.928117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.928117 (E_RNA) where: Base-Base interactions energy: -551.388 where: short stacking energy: -225.168 Base-Backbone interact. energy: -1.708 local terms energy: -263.832964 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -904.504749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.504749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.704749 (E_RNA) where: Base-Base interactions energy: -499.553 where: short stacking energy: -189.521 Base-Backbone interact. energy: -0.776 local terms energy: -222.375696 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -877.405566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.405566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.405566 (E_RNA) where: Base-Base interactions energy: -503.000 where: short stacking energy: -180.566 Base-Backbone interact. energy: 2.975 local terms energy: -197.380658 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -723.370229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.370229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370229 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.096 local terms energy: -189.660138 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1139.750791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.750791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.150791 (E_RNA) where: Base-Base interactions energy: -648.065 where: short stacking energy: -274.511 Base-Backbone interact. energy: 0.737 local terms energy: -308.822203 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1156.055264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.055264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.655264 (E_RNA) where: Base-Base interactions energy: -666.460 where: short stacking energy: -285.056 Base-Backbone interact. energy: -1.250 local terms energy: -311.945771 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1092.733732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.733732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.533732 (E_RNA) where: Base-Base interactions energy: -634.886 where: short stacking energy: -254.828 Base-Backbone interact. energy: -1.525 local terms energy: -287.122416 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: -169.200 (S_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: -1066.713979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.713979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.313979 (E_RNA) where: Base-Base interactions energy: -609.838 where: short stacking energy: -263.675 Base-Backbone interact. energy: 1.438 local terms energy: -272.913746 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: -185.400 (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: 170 Temperature: 1.100000 Total energy: -1001.274697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.274697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.874697 (E_RNA) where: Base-Base interactions energy: -568.391 where: short stacking energy: -228.048 Base-Backbone interact. energy: -1.785 local terms energy: -245.699163 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -979.341284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.341284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.741284 (E_RNA) where: Base-Base interactions energy: -547.718 where: short stacking energy: -226.131 Base-Backbone interact. energy: -1.038 local terms energy: -246.985021 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -974.849079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.849079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.449079 (E_RNA) where: Base-Base interactions energy: -529.118 where: short stacking energy: -210.333 Base-Backbone interact. energy: -0.025 local terms energy: -260.306213 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -895.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.688720 (E_RNA) where: Base-Base interactions energy: -486.948 where: short stacking energy: -184.089 Base-Backbone interact. energy: -0.417 local terms energy: -226.323739 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -938.586650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.586650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.586650 (E_RNA) where: Base-Base interactions energy: -516.363 where: short stacking energy: -197.249 Base-Backbone interact. energy: -2.667 local terms energy: -239.556716 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -726.038766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.038766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438766 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -159.425 Base-Backbone interact. energy: 0.029 local terms energy: -188.390231 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1125.506804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.506804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.106804 (E_RNA) where: Base-Base interactions energy: -649.202 where: short stacking energy: -272.619 Base-Backbone interact. energy: 0.028 local terms energy: -290.932464 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1153.651502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.651502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.251502 (E_RNA) where: Base-Base interactions energy: -674.632 where: short stacking energy: -281.319 Base-Backbone interact. energy: -1.003 local terms energy: -301.616720 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1074.752102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.752102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.552102 (E_RNA) where: Base-Base interactions energy: -628.781 where: short stacking energy: -252.162 Base-Backbone interact. energy: -1.040 local terms energy: -275.731988 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -78.243 Dist. restrs. and SS energy: -169.200 (S_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: -1082.691694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.691694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.291694 (E_RNA) where: Base-Base interactions energy: -612.540 where: short stacking energy: -251.222 Base-Backbone interact. energy: 1.021 local terms energy: -285.773189 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: -185.400 (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: 171 Temperature: 1.100000 Total energy: -1013.671516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.671516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.271516 (E_RNA) where: Base-Base interactions energy: -560.902 where: short stacking energy: -218.433 Base-Backbone interact. energy: -0.401 local terms energy: -266.968592 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1000.128366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.128366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.928366 (E_RNA) where: Base-Base interactions energy: -566.200 where: short stacking energy: -224.045 Base-Backbone interact. energy: 3.633 local terms energy: -259.360882 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -962.046477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.046477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.846477 (E_RNA) where: Base-Base interactions energy: -535.017 where: short stacking energy: -227.394 Base-Backbone interact. energy: 0.213 local terms energy: -249.042202 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -952.793665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.793665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.393665 (E_RNA) where: Base-Base interactions energy: -526.056 where: short stacking energy: -204.382 Base-Backbone interact. energy: 2.115 local terms energy: -243.452919 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: -185.400 (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: 171 Temperature: 1.300000 Total energy: -869.943672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.943672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.543672 (E_RNA) where: Base-Base interactions energy: -464.754 where: short stacking energy: -177.966 Base-Backbone interact. energy: 3.047 local terms energy: -231.836687 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: -176.400 (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: 171 Temperature: 1.350000 Total energy: -686.924300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.924300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724300 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -152.760 Base-Backbone interact. energy: -1.216 local terms energy: -192.890131 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1164.809566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.809566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.409566 (E_RNA) where: Base-Base interactions energy: -671.663 where: short stacking energy: -281.838 Base-Backbone interact. energy: -1.174 local terms energy: -315.572937 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -81.152 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1125.335424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.335424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.135424 (E_RNA) where: Base-Base interactions energy: -642.293 where: short stacking energy: -266.920 Base-Backbone interact. energy: -0.473 local terms energy: -295.369553 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1130.729447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.729447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.329447 (E_RNA) where: Base-Base interactions energy: -664.791 where: short stacking energy: -271.806 Base-Backbone interact. energy: -2.349 local terms energy: -296.188869 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -58.758 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: -167.400 (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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1084.762050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.762050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.962050 (E_RNA) where: Base-Base interactions energy: -611.425 where: short stacking energy: -251.201 Base-Backbone interact. energy: -1.239 local terms energy: -290.298023 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1001.489344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.489344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.089344 (E_RNA) where: Base-Base interactions energy: -552.152 where: short stacking energy: -229.000 Base-Backbone interact. energy: -1.999 local terms energy: -261.937699 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1006.619483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.619483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.219483 (E_RNA) where: Base-Base interactions energy: -603.554 where: short stacking energy: -249.781 Base-Backbone interact. energy: -1.050 local terms energy: -216.615365 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -947.788680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.788680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.988680 (E_RNA) where: Base-Base interactions energy: -531.987 where: short stacking energy: -204.082 Base-Backbone interact. energy: 1.188 local terms energy: -235.189349 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -933.997732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.997732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.797732 (E_RNA) where: Base-Base interactions energy: -518.938 where: short stacking energy: -206.485 Base-Backbone interact. energy: -0.627 local terms energy: -227.232523 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -864.111774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.111774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.311774 (E_RNA) where: Base-Base interactions energy: -477.528 where: short stacking energy: -173.804 Base-Backbone interact. energy: -1.317 local terms energy: -212.467186 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -745.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137735 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.435 local terms energy: -200.829911 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1158.013629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.013629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.013629 (E_RNA) where: Base-Base interactions energy: -687.011 where: short stacking energy: -281.130 Base-Backbone interact. energy: -0.605 local terms energy: -290.396974 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1127.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.359304 (E_RNA) where: Base-Base interactions energy: -662.404 where: short stacking energy: -270.838 Base-Backbone interact. energy: -1.105 local terms energy: -296.850410 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: -167.400 (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: 173 Temperature: 1.000000 Total energy: -1108.975589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.975589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.575589 (E_RNA) where: Base-Base interactions energy: -633.790 where: short stacking energy: -262.749 Base-Backbone interact. energy: 1.060 local terms energy: -290.844652 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1072.863879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.863879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.263879 (E_RNA) where: Base-Base interactions energy: -610.164 where: short stacking energy: -255.762 Base-Backbone interact. energy: -1.401 local terms energy: -277.698427 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1008.588027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.588027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.588027 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -232.561 Base-Backbone interact. energy: -0.697 local terms energy: -242.558830 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1003.996800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.996800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.996800 (E_RNA) where: Base-Base interactions energy: -572.499 where: short stacking energy: -235.443 Base-Backbone interact. energy: 1.818 local terms energy: -253.315799 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -928.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.805924 (E_RNA) where: Base-Base interactions energy: -494.858 where: short stacking energy: -203.427 Base-Backbone interact. energy: 0.269 local terms energy: -250.216480 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -909.954994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.954994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.954994 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -196.694 Base-Backbone interact. energy: -0.295 local terms energy: -219.050326 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -913.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.044441 (E_RNA) where: Base-Base interactions energy: -497.655 where: short stacking energy: -207.841 Base-Backbone interact. energy: 0.345 local terms energy: -235.734252 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -719.628408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.628408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628408 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -177.656 Base-Backbone interact. energy: 0.581 local terms energy: -185.671701 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1112.043018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.043018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.043018 (E_RNA) where: Base-Base interactions energy: -651.171 where: short stacking energy: -270.837 Base-Backbone interact. energy: -0.674 local terms energy: -289.197880 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1142.247689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.247689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.847689 (E_RNA) where: Base-Base interactions energy: -659.840 where: short stacking energy: -281.316 Base-Backbone interact. energy: 0.141 local terms energy: -306.149133 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -68.393 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -78.585 Dist. restrs. and SS energy: -176.400 (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: 174 Temperature: 1.000000 Total energy: -1088.991299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.991299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.591299 (E_RNA) where: Base-Base interactions energy: -629.697 where: short stacking energy: -279.045 Base-Backbone interact. energy: -0.674 local terms energy: -273.220623 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1066.550184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.550184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.150184 (E_RNA) where: Base-Base interactions energy: -609.531 where: short stacking energy: -259.802 Base-Backbone interact. energy: -0.116 local terms energy: -271.502865 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -75.414 Dist. restrs. and SS energy: -185.400 (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: 174 Temperature: 1.100000 Total energy: -1012.388776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.388776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.988776 (E_RNA) where: Base-Base interactions energy: -585.170 where: short stacking energy: -245.636 Base-Backbone interact. energy: -1.520 local terms energy: -240.298657 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -963.101819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.501819 (E_RNA) where: Base-Base interactions energy: -527.062 where: short stacking energy: -206.432 Base-Backbone interact. energy: 0.233 local terms energy: -252.673665 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -956.287026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.287026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.687026 (E_RNA) where: Base-Base interactions energy: -526.323 where: short stacking energy: -210.732 Base-Backbone interact. energy: -0.728 local terms energy: -245.635621 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -900.559207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.959207 (E_RNA) where: Base-Base interactions energy: -502.411 where: short stacking energy: -204.244 Base-Backbone interact. energy: -1.200 local terms energy: -213.348894 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -881.646921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.646921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.846921 (E_RNA) where: Base-Base interactions energy: -499.488 where: short stacking energy: -193.022 Base-Backbone interact. energy: -0.943 local terms energy: -199.415789 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -741.444276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.444276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844276 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -156.533 Base-Backbone interact. energy: 0.606 local terms energy: -214.642931 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1133.408159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.408159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.208159 (E_RNA) where: Base-Base interactions energy: -664.303 where: short stacking energy: -273.461 Base-Backbone interact. energy: -0.425 local terms energy: -299.480195 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1112.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.367105 (E_RNA) where: Base-Base interactions energy: -638.125 where: short stacking energy: -267.772 Base-Backbone interact. energy: -0.270 local terms energy: -288.971464 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1126.942611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.942611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.742611 (E_RNA) where: Base-Base interactions energy: -667.499 where: short stacking energy: -254.950 Base-Backbone interact. energy: 4.917 local terms energy: -286.161233 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: -178.200 (S_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: -1064.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.479881 (E_RNA) where: Base-Base interactions energy: -604.442 where: short stacking energy: -251.862 Base-Backbone interact. energy: -0.808 local terms energy: -275.229669 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1029.363769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.363769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.363769 (E_RNA) where: Base-Base interactions energy: -588.153 where: short stacking energy: -243.042 Base-Backbone interact. energy: -0.251 local terms energy: -260.960431 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -978.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.116484 (E_RNA) where: Base-Base interactions energy: -554.554 where: short stacking energy: -226.833 Base-Backbone interact. energy: 0.105 local terms energy: -242.667656 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -56.875 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -962.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.619223 (E_RNA) where: Base-Base interactions energy: -544.439 where: short stacking energy: -216.526 Base-Backbone interact. energy: 1.400 local terms energy: -237.579554 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -912.863985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.863985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.263985 (E_RNA) where: Base-Base interactions energy: -503.615 where: short stacking energy: -201.946 Base-Backbone interact. energy: -1.076 local terms energy: -224.572454 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -905.525921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.525921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.325921 (E_RNA) where: Base-Base interactions energy: -507.335 where: short stacking energy: -206.672 Base-Backbone interact. energy: 0.939 local terms energy: -220.930306 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -767.252321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.252321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452321 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -147.992 Base-Backbone interact. energy: -1.043 local terms energy: -197.327573 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1136.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.743384 (E_RNA) where: Base-Base interactions energy: -655.921 where: short stacking energy: -261.842 Base-Backbone interact. energy: -1.402 local terms energy: -311.420712 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1125.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.007166 (E_RNA) where: Base-Base interactions energy: -649.191 where: short stacking energy: -272.895 Base-Backbone interact. energy: -0.527 local terms energy: -288.289155 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1134.533650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.533650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.533650 (E_RNA) where: Base-Base interactions energy: -653.167 where: short stacking energy: -281.184 Base-Backbone interact. energy: -1.121 local terms energy: -300.245815 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -48.812 tors. eta vs tors. theta energy: -80.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1072.037753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.037753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.437753 (E_RNA) where: Base-Base interactions energy: -616.564 where: short stacking energy: -249.472 Base-Backbone interact. energy: -0.393 local terms energy: -271.480481 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -60.233 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1037.188482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.188482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.788482 (E_RNA) where: Base-Base interactions energy: -585.508 where: short stacking energy: -221.296 Base-Backbone interact. energy: 1.044 local terms energy: -267.324321 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -991.910740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.910740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.310740 (E_RNA) where: Base-Base interactions energy: -562.439 where: short stacking energy: -231.044 Base-Backbone interact. energy: -0.559 local terms energy: -245.312523 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -943.191868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.191868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.591868 (E_RNA) where: Base-Base interactions energy: -526.969 where: short stacking energy: -215.925 Base-Backbone interact. energy: -1.316 local terms energy: -231.306979 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -909.152763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.752763 (E_RNA) where: Base-Base interactions energy: -505.776 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.031 local terms energy: -217.946027 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -910.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.344610 (E_RNA) where: Base-Base interactions energy: -501.964 where: short stacking energy: -193.055 Base-Backbone interact. energy: 1.038 local terms energy: -226.418327 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: -183.600 (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: 176 Temperature: 1.350000 Total energy: -792.704455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.704455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.504455 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -160.335 Base-Backbone interact. energy: 2.583 local terms energy: -203.438638 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1134.889921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.889921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.689921 (E_RNA) where: Base-Base interactions energy: -657.030 where: short stacking energy: -263.353 Base-Backbone interact. energy: -1.365 local terms energy: -307.294519 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1117.183426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.183426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.383426 (E_RNA) where: Base-Base interactions energy: -636.104 where: short stacking energy: -268.054 Base-Backbone interact. energy: 2.071 local terms energy: -301.350035 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: -181.800 (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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1109.838847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.838847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.638847 (E_RNA) where: Base-Base interactions energy: -647.442 where: short stacking energy: -276.607 Base-Backbone interact. energy: -0.574 local terms energy: -283.622783 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -178.200 (S_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: -1092.579439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.579439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.379439 (E_RNA) where: Base-Base interactions energy: -634.283 where: short stacking energy: -275.292 Base-Backbone interact. energy: 1.277 local terms energy: -272.373023 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1003.166739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.166739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.966739 (E_RNA) where: Base-Base interactions energy: -577.031 where: short stacking energy: -228.552 Base-Backbone interact. energy: 2.340 local terms energy: -241.276024 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -973.982325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.982325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.382325 (E_RNA) where: Base-Base interactions energy: -529.978 where: short stacking energy: -211.796 Base-Backbone interact. energy: -1.760 local terms energy: -258.644094 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -963.790100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.790100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.590100 (E_RNA) where: Base-Base interactions energy: -534.576 where: short stacking energy: -222.477 Base-Backbone interact. energy: -0.661 local terms energy: -241.353554 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -953.172909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.172909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.372909 (E_RNA) where: Base-Base interactions energy: -544.318 where: short stacking energy: -222.478 Base-Backbone interact. energy: 0.493 local terms energy: -227.547386 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -888.352468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.352468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.152468 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -178.737 Base-Backbone interact. energy: -0.657 local terms energy: -231.899696 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -833.243212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.243212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.443212 (E_RNA) where: Base-Base interactions energy: -456.202 where: short stacking energy: -175.825 Base-Backbone interact. energy: -2.870 local terms energy: -201.370393 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1142.222919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.222919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.022919 (E_RNA) where: Base-Base interactions energy: -666.969 where: short stacking energy: -277.421 Base-Backbone interact. energy: -1.246 local terms energy: -304.807529 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: -169.200 (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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1120.681159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.681159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.281159 (E_RNA) where: Base-Base interactions energy: -654.301 where: short stacking energy: -277.404 Base-Backbone interact. energy: -0.843 local terms energy: -280.136727 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1133.247823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.247823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.847823 (E_RNA) where: Base-Base interactions energy: -659.281 where: short stacking energy: -277.012 Base-Backbone interact. energy: 0.492 local terms energy: -298.058673 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1087.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.733970 (E_RNA) where: Base-Base interactions energy: -631.846 where: short stacking energy: -269.017 Base-Backbone interact. energy: 0.555 local terms energy: -272.443126 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -996.620140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.620140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.020140 (E_RNA) where: Base-Base interactions energy: -566.659 where: short stacking energy: -237.069 Base-Backbone interact. energy: 2.822 local terms energy: -249.182895 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -976.543171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.543171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.743171 (E_RNA) where: Base-Base interactions energy: -550.500 where: short stacking energy: -214.093 Base-Backbone interact. energy: -1.362 local terms energy: -242.881638 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -950.857316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.857316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.257316 (E_RNA) where: Base-Base interactions energy: -524.591 where: short stacking energy: -209.004 Base-Backbone interact. energy: -1.951 local terms energy: -240.715507 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -961.323638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.323638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.723638 (E_RNA) where: Base-Base interactions energy: -549.501 where: short stacking energy: -221.866 Base-Backbone interact. energy: -1.161 local terms energy: -236.061543 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -891.898357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.898357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.098357 (E_RNA) where: Base-Base interactions energy: -479.878 where: short stacking energy: -189.492 Base-Backbone interact. energy: 3.770 local terms energy: -233.990431 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -792.931237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.931237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.331237 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.785 local terms energy: -201.094911 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1152.596998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.596998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.196998 (E_RNA) where: Base-Base interactions energy: -691.598 where: short stacking energy: -296.368 Base-Backbone interact. energy: 4.425 local terms energy: -298.024429 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: -167.400 (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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1106.854370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.854370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.454370 (E_RNA) where: Base-Base interactions energy: -635.289 where: short stacking energy: -266.956 Base-Backbone interact. energy: 1.666 local terms energy: -287.831351 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1110.846292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.846292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.446292 (E_RNA) where: Base-Base interactions energy: -656.147 where: short stacking energy: -266.087 Base-Backbone interact. energy: 0.836 local terms energy: -279.135363 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1073.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.839056 (E_RNA) where: Base-Base interactions energy: -607.441 where: short stacking energy: -252.471 Base-Backbone interact. energy: 2.230 local terms energy: -289.628318 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1009.492634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.492634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.092634 (E_RNA) where: Base-Base interactions energy: -576.602 where: short stacking energy: -218.943 Base-Backbone interact. energy: 3.181 local terms energy: -250.671664 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: -185.400 (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: 179 Temperature: 1.150000 Total energy: -965.792780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.792780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.192780 (E_RNA) where: Base-Base interactions energy: -554.734 where: short stacking energy: -209.729 Base-Backbone interact. energy: -1.101 local terms energy: -226.357848 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -931.991655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.991655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.191655 (E_RNA) where: Base-Base interactions energy: -513.441 where: short stacking energy: -205.603 Base-Backbone interact. energy: 1.038 local terms energy: -237.788570 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -959.330156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.330156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.530156 (E_RNA) where: Base-Base interactions energy: -562.898 where: short stacking energy: -217.536 Base-Backbone interact. energy: 2.388 local terms energy: -217.020551 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -889.791236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.791236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.191236 (E_RNA) where: Base-Base interactions energy: -491.375 where: short stacking energy: -189.083 Base-Backbone interact. energy: -0.453 local terms energy: -214.362997 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -183.600 (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: 179 Temperature: 1.350000 Total energy: -849.087851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.087851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.687851 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.837 local terms energy: -199.747319 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1147.968795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.968795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.368795 (E_RNA) where: Base-Base interactions energy: -677.149 where: short stacking energy: -283.548 Base-Backbone interact. energy: -1.319 local terms energy: -294.899963 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1103.919961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.919961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.519961 (E_RNA) where: Base-Base interactions energy: -617.937 where: short stacking energy: -265.612 Base-Backbone interact. energy: 1.141 local terms energy: -301.723461 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1131.333343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.333343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.933343 (E_RNA) where: Base-Base interactions energy: -661.890 where: short stacking energy: -272.305 Base-Backbone interact. energy: -0.010 local terms energy: -293.033366 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1085.019510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.019510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.819510 (E_RNA) where: Base-Base interactions energy: -618.941 where: short stacking energy: -263.869 Base-Backbone interact. energy: -0.099 local terms energy: -287.779935 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -76.149 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1022.340229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.340229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.340229 (E_RNA) where: Base-Base interactions energy: -586.507 where: short stacking energy: -240.718 Base-Backbone interact. energy: -1.901 local terms energy: -253.932115 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -972.729962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.729962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.529962 (E_RNA) where: Base-Base interactions energy: -538.247 where: short stacking energy: -209.972 Base-Backbone interact. energy: 2.565 local terms energy: -249.848090 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -956.480164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.480164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.880164 (E_RNA) where: Base-Base interactions energy: -536.993 where: short stacking energy: -215.976 Base-Backbone interact. energy: -2.106 local terms energy: -233.781279 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -906.213188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.213188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.213188 (E_RNA) where: Base-Base interactions energy: -490.968 where: short stacking energy: -192.324 Base-Backbone interact. energy: 1.764 local terms energy: -237.008524 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -878.905300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.905300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.505300 (E_RNA) where: Base-Base interactions energy: -499.311 where: short stacking energy: -191.272 Base-Backbone interact. energy: 0.671 local terms energy: -203.864824 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: -176.400 (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: 180 Temperature: 1.350000 Total energy: -840.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.133508 (E_RNA) where: Base-Base interactions energy: -474.004 where: short stacking energy: -174.821 Base-Backbone interact. energy: 1.668 local terms energy: -195.797366 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1110.868788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.868788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.068788 (E_RNA) where: Base-Base interactions energy: -653.262 where: short stacking energy: -260.986 Base-Backbone interact. energy: 0.138 local terms energy: -284.944615 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -63.584 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1131.322322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.322322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.122322 (E_RNA) where: Base-Base interactions energy: -667.407 where: short stacking energy: -263.714 Base-Backbone interact. energy: -0.518 local terms energy: -285.196615 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: -178.200 (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: 181 Temperature: 1.000000 Total energy: -1079.634570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.634570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.234570 (E_RNA) where: Base-Base interactions energy: -623.189 where: short stacking energy: -253.730 Base-Backbone interact. energy: -0.707 local terms energy: -270.338511 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1087.982754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.982754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.382754 (E_RNA) where: Base-Base interactions energy: -595.177 where: short stacking energy: -265.808 Base-Backbone interact. energy: -0.462 local terms energy: -308.744190 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -89.951 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1006.750843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.750843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.550843 (E_RNA) where: Base-Base interactions energy: -577.317 where: short stacking energy: -225.549 Base-Backbone interact. energy: -1.573 local terms energy: -240.660581 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -993.570878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.570878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.970878 (E_RNA) where: Base-Base interactions energy: -550.294 where: short stacking energy: -225.497 Base-Backbone interact. energy: -0.781 local terms energy: -258.896289 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -941.734540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.734540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.334540 (E_RNA) where: Base-Base interactions energy: -518.954 where: short stacking energy: -200.133 Base-Backbone interact. energy: 1.686 local terms energy: -239.066355 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -925.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.461982 (E_RNA) where: Base-Base interactions energy: -519.390 where: short stacking energy: -205.049 Base-Backbone interact. energy: -1.348 local terms energy: -219.724348 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -57.996 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -906.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.452634 (E_RNA) where: Base-Base interactions energy: -504.635 where: short stacking energy: -196.665 Base-Backbone interact. energy: -0.519 local terms energy: -219.298970 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -866.996076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.996076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.196076 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -183.621 Base-Backbone interact. energy: -1.288 local terms energy: -216.747044 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1162.203209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.003209 (E_RNA) where: Base-Base interactions energy: -683.669 where: short stacking energy: -288.518 Base-Backbone interact. energy: -0.130 local terms energy: -300.203608 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1115.727856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.727856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.927856 (E_RNA) where: Base-Base interactions energy: -656.432 where: short stacking energy: -275.353 Base-Backbone interact. energy: 1.475 local terms energy: -287.970713 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1081.434765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.434765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.834765 (E_RNA) where: Base-Base interactions energy: -629.456 where: short stacking energy: -260.941 Base-Backbone interact. energy: -0.553 local terms energy: -267.825936 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: -183.600 (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: -1113.173261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.173261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.973261 (E_RNA) where: Base-Base interactions energy: -630.543 where: short stacking energy: -282.467 Base-Backbone interact. energy: -0.797 local terms energy: -294.633061 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1026.108632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.108632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.708632 (E_RNA) where: Base-Base interactions energy: -574.452 where: short stacking energy: -228.408 Base-Backbone interact. energy: -0.552 local terms energy: -265.705002 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: -185.400 (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: 182 Temperature: 1.150000 Total energy: -1014.295021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.295021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.495021 (E_RNA) where: Base-Base interactions energy: -582.760 where: short stacking energy: -216.805 Base-Backbone interact. energy: -0.377 local terms energy: -249.357902 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -953.203516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.203516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.803516 (E_RNA) where: Base-Base interactions energy: -523.960 where: short stacking energy: -212.304 Base-Backbone interact. energy: 0.656 local terms energy: -244.499545 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -889.188283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.188283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.388283 (E_RNA) where: Base-Base interactions energy: -504.165 where: short stacking energy: -183.466 Base-Backbone interact. energy: 4.354 local terms energy: -207.577974 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -901.421731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.421731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.421731 (E_RNA) where: Base-Base interactions energy: -509.350 where: short stacking energy: -190.502 Base-Backbone interact. energy: 1.566 local terms energy: -213.637649 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -906.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.612694 (E_RNA) where: Base-Base interactions energy: -499.527 where: short stacking energy: -194.229 Base-Backbone interact. energy: -2.342 local terms energy: -218.743449 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1162.736485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.736485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.736485 (E_RNA) where: Base-Base interactions energy: -664.703 where: short stacking energy: -277.974 Base-Backbone interact. energy: 0.173 local terms energy: -318.205627 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -69.791 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1092.573318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.573318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.773318 (E_RNA) where: Base-Base interactions energy: -625.552 where: short stacking energy: -251.037 Base-Backbone interact. energy: -0.575 local terms energy: -284.646037 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1098.162445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.162445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.962445 (E_RNA) where: Base-Base interactions energy: -632.725 where: short stacking energy: -271.200 Base-Backbone interact. energy: 0.803 local terms energy: -297.040190 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: -169.200 (S_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: -1104.883480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.883480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.483480 (E_RNA) where: Base-Base interactions energy: -624.577 where: short stacking energy: -250.148 Base-Backbone interact. energy: -1.017 local terms energy: -293.889536 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -81.489 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1022.862413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.862413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.062413 (E_RNA) where: Base-Base interactions energy: -561.171 where: short stacking energy: -222.836 Base-Backbone interact. energy: -1.898 local terms energy: -277.993194 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1003.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.561448 (E_RNA) where: Base-Base interactions energy: -578.210 where: short stacking energy: -232.821 Base-Backbone interact. energy: -0.960 local terms energy: -244.392072 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -937.992717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.992717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.592717 (E_RNA) where: Base-Base interactions energy: -513.478 where: short stacking energy: -208.552 Base-Backbone interact. energy: 0.837 local terms energy: -239.951917 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -934.282525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.282525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.882525 (E_RNA) where: Base-Base interactions energy: -509.154 where: short stacking energy: -213.478 Base-Backbone interact. energy: 0.313 local terms energy: -240.040962 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -64.279 Dist. restrs. and SS energy: -185.400 (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: 183 Temperature: 1.300000 Total energy: -873.324224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.924224 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -193.500 Base-Backbone interact. energy: 2.590 local terms energy: -190.685212 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -877.130371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.130371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.530371 (E_RNA) where: Base-Base interactions energy: -484.017 where: short stacking energy: -183.909 Base-Backbone interact. energy: -1.452 local terms energy: -208.061789 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1172.998622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.998622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.798622 (E_RNA) where: Base-Base interactions energy: -694.965 where: short stacking energy: -287.658 Base-Backbone interact. energy: 1.148 local terms energy: -300.980900 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -66.268 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1102.850025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.850025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.450025 (E_RNA) where: Base-Base interactions energy: -628.193 where: short stacking energy: -257.055 Base-Backbone interact. energy: -0.837 local terms energy: -288.420731 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1098.643722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.643722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.243722 (E_RNA) where: Base-Base interactions energy: -632.925 where: short stacking energy: -273.117 Base-Backbone interact. energy: -0.889 local terms energy: -279.428940 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -82.720 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1074.061439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.061439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.661439 (E_RNA) where: Base-Base interactions energy: -617.770 where: short stacking energy: -276.862 Base-Backbone interact. energy: -0.848 local terms energy: -288.044108 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -83.928 Dist. restrs. and SS energy: -167.400 (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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1025.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.145651 (E_RNA) where: Base-Base interactions energy: -569.717 where: short stacking energy: -225.558 Base-Backbone interact. energy: -0.217 local terms energy: -274.212059 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1008.792782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.792782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.792782 (E_RNA) where: Base-Base interactions energy: -571.104 where: short stacking energy: -234.618 Base-Backbone interact. energy: 1.633 local terms energy: -259.322021 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -959.263230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.263230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.863230 (E_RNA) where: Base-Base interactions energy: -524.031 where: short stacking energy: -214.669 Base-Backbone interact. energy: -0.366 local terms energy: -249.466305 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -897.437552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.437552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.437552 (E_RNA) where: Base-Base interactions energy: -490.718 where: short stacking energy: -203.250 Base-Backbone interact. energy: -0.751 local terms energy: -225.968062 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -907.716101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.716101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.316101 (E_RNA) where: Base-Base interactions energy: -518.705 where: short stacking energy: -209.223 Base-Backbone interact. energy: -1.275 local terms energy: -202.336109 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -871.117304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.117304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.317304 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -182.790 Base-Backbone interact. energy: 0.820 local terms energy: -223.248441 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1159.973440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.973440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.573440 (E_RNA) where: Base-Base interactions energy: -671.681 where: short stacking energy: -290.477 Base-Backbone interact. energy: -1.013 local terms energy: -310.878938 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1130.372428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.372428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.772428 (E_RNA) where: Base-Base interactions energy: -654.317 where: short stacking energy: -272.273 Base-Backbone interact. energy: 0.400 local terms energy: -292.855405 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1100.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.547524 (E_RNA) where: Base-Base interactions energy: -626.095 where: short stacking energy: -259.424 Base-Backbone interact. energy: -1.079 local terms energy: -286.373844 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1044.555555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.555555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.955555 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -253.549 Base-Backbone interact. energy: -2.485 local terms energy: -282.065703 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -46.795 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1029.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.455390 (E_RNA) where: Base-Base interactions energy: -587.786 where: short stacking energy: -250.536 Base-Backbone interact. energy: -0.820 local terms energy: -258.849566 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1035.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.389884 (E_RNA) where: Base-Base interactions energy: -589.062 where: short stacking energy: -238.167 Base-Backbone interact. energy: -1.110 local terms energy: -263.218688 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -951.046509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.046509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.846509 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -204.727 Base-Backbone interact. energy: 1.416 local terms energy: -250.422450 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -924.819697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.819697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.819697 (E_RNA) where: Base-Base interactions energy: -539.693 where: short stacking energy: -219.689 Base-Backbone interact. energy: -0.101 local terms energy: -205.025612 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -897.571166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.571166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.771166 (E_RNA) where: Base-Base interactions energy: -484.878 where: short stacking energy: -187.972 Base-Backbone interact. energy: -0.030 local terms energy: -230.863408 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -877.472435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.472435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.872435 (E_RNA) where: Base-Base interactions energy: -497.492 where: short stacking energy: -196.762 Base-Backbone interact. energy: 0.974 local terms energy: -197.354411 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1158.325874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.325874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.325874 (E_RNA) where: Base-Base interactions energy: -677.520 where: short stacking energy: -287.377 Base-Backbone interact. energy: -0.908 local terms energy: -299.898362 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1141.106983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.106983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.906983 (E_RNA) where: Base-Base interactions energy: -664.590 where: short stacking energy: -276.126 Base-Backbone interact. energy: -0.023 local terms energy: -298.293939 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: -178.200 (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: 186 Temperature: 1.000000 Total energy: -1090.958900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.958900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.558900 (E_RNA) where: Base-Base interactions energy: -618.334 where: short stacking energy: -253.991 Base-Backbone interact. energy: -0.423 local terms energy: -286.801349 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1065.425840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.425840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.425840 (E_RNA) where: Base-Base interactions energy: -600.741 where: short stacking energy: -245.492 Base-Backbone interact. energy: -2.490 local terms energy: -282.195134 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1021.135375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.135375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.935375 (E_RNA) where: Base-Base interactions energy: -570.462 where: short stacking energy: -228.980 Base-Backbone interact. energy: -0.044 local terms energy: -263.428486 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -977.086151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.086151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.686151 (E_RNA) where: Base-Base interactions energy: -541.365 where: short stacking energy: -222.992 Base-Backbone interact. energy: -0.990 local terms energy: -249.330491 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -948.657864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.057864 (E_RNA) where: Base-Base interactions energy: -529.028 where: short stacking energy: -220.591 Base-Backbone interact. energy: 1.526 local terms energy: -237.555262 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -929.126905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.126905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.326905 (E_RNA) where: Base-Base interactions energy: -513.108 where: short stacking energy: -206.825 Base-Backbone interact. energy: 1.958 local terms energy: -236.176083 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -898.704479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.704479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.704479 (E_RNA) where: Base-Base interactions energy: -518.890 where: short stacking energy: -199.825 Base-Backbone interact. energy: -1.594 local terms energy: -198.220551 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -874.373817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.373817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.173817 (E_RNA) where: Base-Base interactions energy: -465.953 where: short stacking energy: -187.292 Base-Backbone interact. energy: 7.805 local terms energy: -238.025493 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1165.219254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.219254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.219254 (E_RNA) where: Base-Base interactions energy: -685.317 where: short stacking energy: -275.772 Base-Backbone interact. energy: -1.151 local terms energy: -298.751359 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -83.782 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1116.268736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.268736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.268736 (E_RNA) where: Base-Base interactions energy: -642.078 where: short stacking energy: -267.976 Base-Backbone interact. energy: 0.554 local terms energy: -294.744747 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -45.889 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: -180.000 (S_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: 187 Temperature: 1.000000 Total energy: -1115.691463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.691463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.091463 (E_RNA) where: Base-Base interactions energy: -645.412 where: short stacking energy: -260.825 Base-Backbone interact. energy: -0.284 local terms energy: -286.395365 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1029.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.192371 (E_RNA) where: Base-Base interactions energy: -583.972 where: short stacking energy: -244.048 Base-Backbone interact. energy: 1.077 local terms energy: -266.296923 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1000.353982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.353982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.753982 (E_RNA) where: Base-Base interactions energy: -557.472 where: short stacking energy: -231.471 Base-Backbone interact. energy: -0.045 local terms energy: -259.236953 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: -183.600 (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: 187 Temperature: 1.150000 Total energy: -986.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.801737 (E_RNA) where: Base-Base interactions energy: -550.405 where: short stacking energy: -221.525 Base-Backbone interact. energy: 4.414 local terms energy: -252.810826 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -944.577259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.577259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.977259 (E_RNA) where: Base-Base interactions energy: -528.615 where: short stacking energy: -224.700 Base-Backbone interact. energy: -1.256 local terms energy: -231.106168 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -930.998693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.998693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.598693 (E_RNA) where: Base-Base interactions energy: -515.842 where: short stacking energy: -202.771 Base-Backbone interact. energy: -0.061 local terms energy: -229.695178 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -900.748691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.748691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.148691 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -200.488 Base-Backbone interact. energy: 1.600 local terms energy: -209.374797 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: -183.600 (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: 187 Temperature: 1.350000 Total energy: -881.086927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.086927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.886927 (E_RNA) where: Base-Base interactions energy: -491.903 where: short stacking energy: -197.735 Base-Backbone interact. energy: -1.511 local terms energy: -209.472214 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1162.919401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.919401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.719401 (E_RNA) where: Base-Base interactions energy: -682.026 where: short stacking energy: -286.853 Base-Backbone interact. energy: -0.630 local terms energy: -302.063414 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -84.145 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1138.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.735035 (E_RNA) where: Base-Base interactions energy: -655.696 where: short stacking energy: -268.956 Base-Backbone interact. energy: -0.770 local terms energy: -295.268480 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -80.763 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1148.272261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.272261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.872261 (E_RNA) where: Base-Base interactions energy: -655.433 where: short stacking energy: -276.458 Base-Backbone interact. energy: -0.456 local terms energy: -306.983454 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -82.997 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1021.175367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.175367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.375367 (E_RNA) where: Base-Base interactions energy: -577.848 where: short stacking energy: -244.079 Base-Backbone interact. energy: -1.440 local terms energy: -260.087108 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -997.265870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.265870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.065870 (E_RNA) where: Base-Base interactions energy: -554.532 where: short stacking energy: -216.023 Base-Backbone interact. energy: 2.610 local terms energy: -258.143448 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -965.926979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.926979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.726979 (E_RNA) where: Base-Base interactions energy: -538.407 where: short stacking energy: -213.119 Base-Backbone interact. energy: 0.757 local terms energy: -241.077041 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -922.824678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.824678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.824678 (E_RNA) where: Base-Base interactions energy: -517.342 where: short stacking energy: -195.133 Base-Backbone interact. energy: 0.339 local terms energy: -225.821137 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -928.787747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.787747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.187747 (E_RNA) where: Base-Base interactions energy: -501.420 where: short stacking energy: -194.140 Base-Backbone interact. energy: -0.308 local terms energy: -243.459699 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -917.107208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.107208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.307208 (E_RNA) where: Base-Base interactions energy: -516.400 where: short stacking energy: -206.804 Base-Backbone interact. energy: -1.073 local terms energy: -217.834302 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -869.121234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.121234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.121234 (E_RNA) where: Base-Base interactions energy: -478.860 where: short stacking energy: -168.563 Base-Backbone interact. energy: -1.078 local terms energy: -209.183066 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -54.714 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1162.489025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.489025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.289025 (E_RNA) where: Base-Base interactions energy: -682.082 where: short stacking energy: -284.815 Base-Backbone interact. energy: -1.382 local terms energy: -300.824096 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -70.335 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1141.663113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.663113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.463113 (E_RNA) where: Base-Base interactions energy: -669.149 where: short stacking energy: -279.500 Base-Backbone interact. energy: -0.835 local terms energy: -284.479358 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1142.108755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.108755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.708755 (E_RNA) where: Base-Base interactions energy: -677.254 where: short stacking energy: -275.989 Base-Backbone interact. energy: 0.361 local terms energy: -279.815989 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -66.104 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -79.994 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1023.051882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.051882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.851882 (E_RNA) where: Base-Base interactions energy: -575.056 where: short stacking energy: -221.605 Base-Backbone interact. energy: -0.450 local terms energy: -260.346082 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1005.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.855184 (E_RNA) where: Base-Base interactions energy: -578.206 where: short stacking energy: -219.810 Base-Backbone interact. energy: -1.915 local terms energy: -245.734591 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -968.282729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.282729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.882729 (E_RNA) where: Base-Base interactions energy: -529.799 where: short stacking energy: -219.172 Base-Backbone interact. energy: -0.697 local terms energy: -252.386056 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -915.576551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.576551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.976551 (E_RNA) where: Base-Base interactions energy: -511.365 where: short stacking energy: -211.549 Base-Backbone interact. energy: -0.720 local terms energy: -228.892337 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -946.904365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.904365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.304365 (E_RNA) where: Base-Base interactions energy: -547.388 where: short stacking energy: -212.427 Base-Backbone interact. energy: 0.312 local terms energy: -216.228187 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -928.730184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.730184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.130184 (E_RNA) where: Base-Base interactions energy: -513.816 where: short stacking energy: -207.332 Base-Backbone interact. energy: -1.007 local terms energy: -230.306385 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: -183.600 (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: 189 Temperature: 1.350000 Total energy: -865.479697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.479697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.279697 (E_RNA) where: Base-Base interactions energy: -468.654 where: short stacking energy: -181.556 Base-Backbone interact. energy: -0.465 local terms energy: -209.160026 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1174.213986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.213986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.213986 (E_RNA) where: Base-Base interactions energy: -681.813 where: short stacking energy: -290.047 Base-Backbone interact. energy: -0.761 local terms energy: -311.639911 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -82.120 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1147.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.689756 (E_RNA) where: Base-Base interactions energy: -662.605 where: short stacking energy: -276.924 Base-Backbone interact. energy: 1.885 local terms energy: -300.969334 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1118.633811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.633811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.433811 (E_RNA) where: Base-Base interactions energy: -641.879 where: short stacking energy: -262.009 Base-Backbone interact. energy: -0.757 local terms energy: -288.797201 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1022.142982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.142982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.542982 (E_RNA) where: Base-Base interactions energy: -565.790 where: short stacking energy: -232.600 Base-Backbone interact. energy: -1.037 local terms energy: -271.715323 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1013.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.511243 (E_RNA) where: Base-Base interactions energy: -581.917 where: short stacking energy: -240.474 Base-Backbone interact. energy: -1.281 local terms energy: -243.313419 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -958.148865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.148865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.148865 (E_RNA) where: Base-Base interactions energy: -528.280 where: short stacking energy: -229.814 Base-Backbone interact. energy: 1.531 local terms energy: -251.399876 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: -180.000 (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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -957.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.650922 (E_RNA) where: Base-Base interactions energy: -539.585 where: short stacking energy: -224.077 Base-Backbone interact. energy: -0.454 local terms energy: -231.611911 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -930.039813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.039813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.039813 (E_RNA) where: Base-Base interactions energy: -520.718 where: short stacking energy: -216.286 Base-Backbone interact. energy: 0.334 local terms energy: -229.655690 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -923.983844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.983844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.383844 (E_RNA) where: Base-Base interactions energy: -523.809 where: short stacking energy: -216.141 Base-Backbone interact. energy: -1.213 local terms energy: -215.361515 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -183.600 (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: 190 Temperature: 1.350000 Total energy: -900.722102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.722102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.522102 (E_RNA) where: Base-Base interactions energy: -487.901 where: short stacking energy: -182.602 Base-Backbone interact. energy: 0.890 local terms energy: -226.510648 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1167.233910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.233910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.233910 (E_RNA) where: Base-Base interactions energy: -682.770 where: short stacking energy: -281.636 Base-Backbone interact. energy: -0.139 local terms energy: -304.324826 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -83.336 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1149.034987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.034987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.434987 (E_RNA) where: Base-Base interactions energy: -654.957 where: short stacking energy: -267.874 Base-Backbone interact. energy: -0.704 local terms energy: -309.773911 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1119.124021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.124021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.524021 (E_RNA) where: Base-Base interactions energy: -662.782 where: short stacking energy: -281.940 Base-Backbone interact. energy: -0.177 local terms energy: -272.565222 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1050.535334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.535334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.335334 (E_RNA) where: Base-Base interactions energy: -592.090 where: short stacking energy: -233.270 Base-Backbone interact. energy: -1.469 local terms energy: -269.775677 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1001.727676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.727676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.327676 (E_RNA) where: Base-Base interactions energy: -570.467 where: short stacking energy: -245.778 Base-Backbone interact. energy: 1.065 local terms energy: -246.925876 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1019.121308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.121308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.921308 (E_RNA) where: Base-Base interactions energy: -580.763 where: short stacking energy: -235.345 Base-Backbone interact. energy: -1.152 local terms energy: -250.005936 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -962.621290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.621290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.021290 (E_RNA) where: Base-Base interactions energy: -542.318 where: short stacking energy: -214.474 Base-Backbone interact. energy: 2.432 local terms energy: -239.135175 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -941.060664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.060664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.260664 (E_RNA) where: Base-Base interactions energy: -531.656 where: short stacking energy: -208.475 Base-Backbone interact. energy: -0.582 local terms energy: -227.021843 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -897.501670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.501670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.901670 (E_RNA) where: Base-Base interactions energy: -490.486 where: short stacking energy: -188.865 Base-Backbone interact. energy: 0.764 local terms energy: -224.180413 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: -183.600 (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: 191 Temperature: 1.350000 Total energy: -884.124774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.124774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.324774 (E_RNA) where: Base-Base interactions energy: -481.184 where: short stacking energy: -194.447 Base-Backbone interact. energy: 0.153 local terms energy: -230.292964 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1168.830535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.830535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.630535 (E_RNA) where: Base-Base interactions energy: -688.430 where: short stacking energy: -290.652 Base-Backbone interact. energy: 2.026 local terms energy: -304.226822 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1152.953428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.953428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.353428 (E_RNA) where: Base-Base interactions energy: -664.084 where: short stacking energy: -286.357 Base-Backbone interact. energy: 1.763 local terms energy: -307.032520 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -83.768 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1132.887014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.487014 (E_RNA) where: Base-Base interactions energy: -652.716 where: short stacking energy: -274.110 Base-Backbone interact. energy: -2.360 local terms energy: -292.410835 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1056.849621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.849621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.449621 (E_RNA) where: Base-Base interactions energy: -596.694 where: short stacking energy: -250.411 Base-Backbone interact. energy: -0.939 local terms energy: -273.816706 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1034.612750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.612750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.812750 (E_RNA) where: Base-Base interactions energy: -582.007 where: short stacking energy: -240.013 Base-Backbone interact. energy: -1.347 local terms energy: -269.459526 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -972.872774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.872774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.672774 (E_RNA) where: Base-Base interactions energy: -541.552 where: short stacking energy: -207.545 Base-Backbone interact. energy: 1.856 local terms energy: -245.976789 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -944.609815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.609815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.009815 (E_RNA) where: Base-Base interactions energy: -525.211 where: short stacking energy: -210.565 Base-Backbone interact. energy: 1.882 local terms energy: -237.680599 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -950.899704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.899704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.099704 (E_RNA) where: Base-Base interactions energy: -534.465 where: short stacking energy: -204.823 Base-Backbone interact. energy: -1.301 local terms energy: -233.333784 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -915.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.316553 (E_RNA) where: Base-Base interactions energy: -506.226 where: short stacking energy: -211.288 Base-Backbone interact. energy: -1.715 local terms energy: -229.375339 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -856.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.540202 (E_RNA) where: Base-Base interactions energy: -468.380 where: short stacking energy: -170.606 Base-Backbone interact. energy: 0.891 local terms energy: -213.050869 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1160.216927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.216927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.216927 (E_RNA) where: Base-Base interactions energy: -680.469 where: short stacking energy: -281.071 Base-Backbone interact. energy: -0.792 local terms energy: -298.956365 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1139.552046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.552046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.752046 (E_RNA) where: Base-Base interactions energy: -641.778 where: short stacking energy: -254.488 Base-Backbone interact. energy: 0.687 local terms energy: -316.661087 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -69.359 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1152.356538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.356538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.556538 (E_RNA) where: Base-Base interactions energy: -664.708 where: short stacking energy: -280.766 Base-Backbone interact. energy: -0.476 local terms energy: -305.373309 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -89.167 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1038.144543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.144543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.944543 (E_RNA) where: Base-Base interactions energy: -587.404 where: short stacking energy: -243.424 Base-Backbone interact. energy: -1.100 local terms energy: -271.441065 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -1029.426961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.426961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.826961 (E_RNA) where: Base-Base interactions energy: -578.975 where: short stacking energy: -224.693 Base-Backbone interact. energy: 0.732 local terms energy: -267.583863 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -962.439721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.439721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.039721 (E_RNA) where: Base-Base interactions energy: -538.270 where: short stacking energy: -224.940 Base-Backbone interact. energy: 4.191 local terms energy: -242.961278 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -929.712694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.712694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.312694 (E_RNA) where: Base-Base interactions energy: -521.432 where: short stacking energy: -222.937 Base-Backbone interact. energy: 6.447 local terms energy: -229.327930 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -920.960366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.960366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.760366 (E_RNA) where: Base-Base interactions energy: -541.359 where: short stacking energy: -209.943 Base-Backbone interact. energy: 0.495 local terms energy: -201.896216 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -894.349331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.349331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.949331 (E_RNA) where: Base-Base interactions energy: -488.295 where: short stacking energy: -187.872 Base-Backbone interact. energy: -1.110 local terms energy: -219.544408 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: -185.400 (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: 193 Temperature: 1.350000 Total energy: -896.047892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.647892 (E_RNA) where: Base-Base interactions energy: -482.462 where: short stacking energy: -192.069 Base-Backbone interact. energy: -0.452 local terms energy: -236.733846 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1175.779925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.779925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.579925 (E_RNA) where: Base-Base interactions energy: -707.559 where: short stacking energy: -287.760 Base-Backbone interact. energy: 0.147 local terms energy: -290.167968 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1152.570444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.570444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.970444 (E_RNA) where: Base-Base interactions energy: -677.300 where: short stacking energy: -279.711 Base-Backbone interact. energy: -1.094 local terms energy: -290.576200 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -88.841 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1134.638074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.638074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.438074 (E_RNA) where: Base-Base interactions energy: -646.406 where: short stacking energy: -270.441 Base-Backbone interact. energy: 0.700 local terms energy: -301.731658 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -84.236 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1050.876319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.876319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.276319 (E_RNA) where: Base-Base interactions energy: -592.397 where: short stacking energy: -241.744 Base-Backbone interact. energy: -1.074 local terms energy: -273.805670 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1023.940392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.940392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.940392 (E_RNA) where: Base-Base interactions energy: -590.978 where: short stacking energy: -240.275 Base-Backbone interact. energy: -0.078 local terms energy: -252.883895 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -959.151320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.151320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.751320 (E_RNA) where: Base-Base interactions energy: -532.294 where: short stacking energy: -213.301 Base-Backbone interact. energy: -0.389 local terms energy: -241.068598 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -972.562233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.162233 (E_RNA) where: Base-Base interactions energy: -552.098 where: short stacking energy: -215.686 Base-Backbone interact. energy: -1.319 local terms energy: -233.744461 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -907.131018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.131018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.931018 (E_RNA) where: Base-Base interactions energy: -489.850 where: short stacking energy: -195.069 Base-Backbone interact. energy: 2.864 local terms energy: -232.945610 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -886.253933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.253933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.653933 (E_RNA) where: Base-Base interactions energy: -499.431 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.701 local terms energy: -202.522071 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -874.297238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.297238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.697238 (E_RNA) where: Base-Base interactions energy: -486.161 where: short stacking energy: -186.274 Base-Backbone interact. energy: -0.658 local terms energy: -203.878229 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1161.037743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.037743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.837743 (E_RNA) where: Base-Base interactions energy: -692.795 where: short stacking energy: -287.860 Base-Backbone interact. energy: 0.345 local terms energy: -290.387158 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -79.967 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1148.860751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.860751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.660751 (E_RNA) where: Base-Base interactions energy: -671.213 where: short stacking energy: -277.453 Base-Backbone interact. energy: -0.134 local terms energy: -290.313813 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: -187.200 (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: 195 Temperature: 1.000000 Total energy: -1122.406491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.406491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.206491 (E_RNA) where: Base-Base interactions energy: -656.022 where: short stacking energy: -274.295 Base-Backbone interact. energy: -2.079 local terms energy: -277.105806 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1054.101223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.101223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.501223 (E_RNA) where: Base-Base interactions energy: -610.961 where: short stacking energy: -235.374 Base-Backbone interact. energy: -1.750 local terms energy: -257.789954 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1045.473642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.473642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.673642 (E_RNA) where: Base-Base interactions energy: -596.384 where: short stacking energy: -246.737 Base-Backbone interact. energy: -0.007 local terms energy: -267.282365 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -969.543198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.543198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.343198 (E_RNA) where: Base-Base interactions energy: -545.164 where: short stacking energy: -219.339 Base-Backbone interact. energy: -0.672 local terms energy: -245.506631 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -955.858361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.858361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.258361 (E_RNA) where: Base-Base interactions energy: -521.635 where: short stacking energy: -209.727 Base-Backbone interact. energy: -2.066 local terms energy: -248.557442 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -902.230423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.230423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.230423 (E_RNA) where: Base-Base interactions energy: -498.281 where: short stacking energy: -193.713 Base-Backbone interact. energy: -1.410 local terms energy: -222.539982 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -855.325952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.325952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.325952 (E_RNA) where: Base-Base interactions energy: -472.557 where: short stacking energy: -188.546 Base-Backbone interact. energy: 0.373 local terms energy: -212.142091 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -896.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.463351 (E_RNA) where: Base-Base interactions energy: -479.754 where: short stacking energy: -189.706 Base-Backbone interact. energy: -0.787 local terms energy: -233.922250 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1175.546002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.546002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.146002 (E_RNA) where: Base-Base interactions energy: -678.675 where: short stacking energy: -285.348 Base-Backbone interact. energy: -1.277 local terms energy: -310.193949 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1146.892328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.892328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.892328 (E_RNA) where: Base-Base interactions energy: -678.585 where: short stacking energy: -275.336 Base-Backbone interact. energy: -0.432 local terms energy: -287.875404 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -84.709 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1124.960229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.960229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.760229 (E_RNA) where: Base-Base interactions energy: -640.421 where: short stacking energy: -263.730 Base-Backbone interact. energy: -0.936 local terms energy: -296.402743 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1035.780930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.780930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.180930 (E_RNA) where: Base-Base interactions energy: -576.750 where: short stacking energy: -229.500 Base-Backbone interact. energy: 0.296 local terms energy: -275.726955 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1007.244676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.244676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.644676 (E_RNA) where: Base-Base interactions energy: -547.632 where: short stacking energy: -237.431 Base-Backbone interact. energy: -1.027 local terms energy: -274.986331 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1013.446489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.446489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.046489 (E_RNA) where: Base-Base interactions energy: -555.107 where: short stacking energy: -239.098 Base-Backbone interact. energy: -0.697 local terms energy: -272.242343 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -944.928116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.928116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.528116 (E_RNA) where: Base-Base interactions energy: -524.557 where: short stacking energy: -213.616 Base-Backbone interact. energy: -1.133 local terms energy: -233.838199 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -924.114069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.114069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.714069 (E_RNA) where: Base-Base interactions energy: -508.707 where: short stacking energy: -209.909 Base-Backbone interact. energy: 1.831 local terms energy: -240.837812 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: -176.400 (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: 196 Temperature: 1.300000 Total energy: -880.152774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.152774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.552774 (E_RNA) where: Base-Base interactions energy: -489.127 where: short stacking energy: -186.150 Base-Backbone interact. energy: 0.588 local terms energy: -208.014000 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: -183.600 (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: 196 Temperature: 1.350000 Total energy: -900.403590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.403590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.803590 (E_RNA) where: Base-Base interactions energy: -492.621 where: short stacking energy: -188.454 Base-Backbone interact. energy: -2.685 local terms energy: -221.497465 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1159.497659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.497659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.097659 (E_RNA) where: Base-Base interactions energy: -684.104 where: short stacking energy: -284.467 Base-Backbone interact. energy: -0.597 local terms energy: -289.396620 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1134.077631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.077631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.677631 (E_RNA) where: Base-Base interactions energy: -668.942 where: short stacking energy: -268.868 Base-Backbone interact. energy: -2.094 local terms energy: -277.642154 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -77.679 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1131.502611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.502611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.102611 (E_RNA) where: Base-Base interactions energy: -675.209 where: short stacking energy: -289.309 Base-Backbone interact. energy: -2.341 local terms energy: -277.552110 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -79.958 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1040.842244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.842244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.442244 (E_RNA) where: Base-Base interactions energy: -586.369 where: short stacking energy: -230.764 Base-Backbone interact. energy: -1.429 local terms energy: -267.643892 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1017.598850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.598850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.198850 (E_RNA) where: Base-Base interactions energy: -567.919 where: short stacking energy: -236.361 Base-Backbone interact. energy: -0.468 local terms energy: -263.811921 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -994.304445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.304445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.704445 (E_RNA) where: Base-Base interactions energy: -564.800 where: short stacking energy: -231.119 Base-Backbone interact. energy: -0.935 local terms energy: -244.969485 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -991.312729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.312729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.112729 (E_RNA) where: Base-Base interactions energy: -546.609 where: short stacking energy: -221.967 Base-Backbone interact. energy: 1.388 local terms energy: -258.891437 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -918.102705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.102705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.902705 (E_RNA) where: Base-Base interactions energy: -505.196 where: short stacking energy: -174.965 Base-Backbone interact. energy: 0.001 local terms energy: -234.706980 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -931.060244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.060244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.660244 (E_RNA) where: Base-Base interactions energy: -537.303 where: short stacking energy: -224.304 Base-Backbone interact. energy: 0.962 local terms energy: -209.319551 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: -185.400 (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: 197 Temperature: 1.350000 Total energy: -877.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.003848 (E_RNA) where: Base-Base interactions energy: -489.013 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.834 local terms energy: -209.156641 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1147.858082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.858082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.658082 (E_RNA) where: Base-Base interactions energy: -670.622 where: short stacking energy: -273.367 Base-Backbone interact. energy: -1.648 local terms energy: -288.387926 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -76.907 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1150.134690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.134690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.734690 (E_RNA) where: Base-Base interactions energy: -679.122 where: short stacking energy: -286.999 Base-Backbone interact. energy: -0.575 local terms energy: -285.037745 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -77.193 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1125.878338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.478338 (E_RNA) where: Base-Base interactions energy: -648.082 where: short stacking energy: -280.279 Base-Backbone interact. energy: 1.320 local terms energy: -302.716316 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -88.300 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1025.741011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.741011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.141011 (E_RNA) where: Base-Base interactions energy: -593.906 where: short stacking energy: -246.211 Base-Backbone interact. energy: 2.348 local terms energy: -250.582840 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1017.765818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.565818 (E_RNA) where: Base-Base interactions energy: -576.662 where: short stacking energy: -237.196 Base-Backbone interact. energy: -1.173 local terms energy: -252.731092 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -969.977464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.977464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.577464 (E_RNA) where: Base-Base interactions energy: -546.158 where: short stacking energy: -220.960 Base-Backbone interact. energy: -1.003 local terms energy: -237.416397 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -992.637981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.637981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.237981 (E_RNA) where: Base-Base interactions energy: -550.366 where: short stacking energy: -232.426 Base-Backbone interact. energy: -0.061 local terms energy: -256.810997 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -927.896634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.896634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.896634 (E_RNA) where: Base-Base interactions energy: -523.577 where: short stacking energy: -202.583 Base-Backbone interact. energy: 1.944 local terms energy: -226.263742 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -922.051805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.651805 (E_RNA) where: Base-Base interactions energy: -520.279 where: short stacking energy: -204.655 Base-Backbone interact. energy: 1.391 local terms energy: -217.763940 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: -185.400 (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: 198 Temperature: 1.350000 Total energy: -893.931455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.931455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.131455 (E_RNA) where: Base-Base interactions energy: -491.669 where: short stacking energy: -190.246 Base-Backbone interact. energy: -0.505 local terms energy: -219.957782 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1162.828212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.828212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.228212 (E_RNA) where: Base-Base interactions energy: -683.557 where: short stacking energy: -278.212 Base-Backbone interact. energy: -0.953 local terms energy: -294.719005 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -76.626 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1145.137998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.137998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.737998 (E_RNA) where: Base-Base interactions energy: -671.864 where: short stacking energy: -282.093 Base-Backbone interact. energy: -2.947 local terms energy: -293.926581 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1113.136674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.136674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.736674 (E_RNA) where: Base-Base interactions energy: -645.682 where: short stacking energy: -265.341 Base-Backbone interact. energy: -0.207 local terms energy: -281.847660 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -76.038 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1030.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.345618 (E_RNA) where: Base-Base interactions energy: -574.715 where: short stacking energy: -241.586 Base-Backbone interact. energy: 0.572 local terms energy: -269.202355 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: -187.200 (S_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: 199 Temperature: 1.100000 Total energy: -1016.058368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.058368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.258368 (E_RNA) where: Base-Base interactions energy: -590.160 where: short stacking energy: -236.315 Base-Backbone interact. energy: -1.836 local terms energy: -242.262444 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1002.719305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.719305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.319305 (E_RNA) where: Base-Base interactions energy: -561.090 where: short stacking energy: -214.455 Base-Backbone interact. energy: -1.197 local terms energy: -255.032372 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -959.746886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.746886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.146886 (E_RNA) where: Base-Base interactions energy: -531.239 where: short stacking energy: -205.898 Base-Backbone interact. energy: 1.296 local terms energy: -246.204224 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -950.163886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.163886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.363886 (E_RNA) where: Base-Base interactions energy: -530.606 where: short stacking energy: -210.560 Base-Backbone interact. energy: -0.216 local terms energy: -237.542307 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -904.861553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.861553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.461553 (E_RNA) where: Base-Base interactions energy: -521.176 where: short stacking energy: -200.055 Base-Backbone interact. energy: -2.378 local terms energy: -195.907812 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: -185.400 (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: 199 Temperature: 1.350000 Total energy: -872.814685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214685 (E_RNA) where: Base-Base interactions energy: -498.913 where: short stacking energy: -188.844 Base-Backbone interact. energy: 5.051 local terms energy: -195.352616 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1173.790320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.790320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.590320 (E_RNA) where: Base-Base interactions energy: -688.750 where: short stacking energy: -287.815 Base-Backbone interact. energy: 0.472 local terms energy: -307.311871 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -84.218 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1131.033753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.633753 (E_RNA) where: Base-Base interactions energy: -658.809 where: short stacking energy: -272.679 Base-Backbone interact. energy: -1.123 local terms energy: -285.701822 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -89.680 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1119.330752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.330752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.130752 (E_RNA) where: Base-Base interactions energy: -638.853 where: short stacking energy: -265.518 Base-Backbone interact. energy: 0.743 local terms energy: -294.021036 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -76.332 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1024.632569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.632569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.032569 (E_RNA) where: Base-Base interactions energy: -584.912 where: short stacking energy: -239.299 Base-Backbone interact. energy: -0.140 local terms energy: -255.981202 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1012.832502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.832502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.032502 (E_RNA) where: Base-Base interactions energy: -566.686 where: short stacking energy: -225.027 Base-Backbone interact. energy: -2.476 local terms energy: -261.870181 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -977.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.200783 (E_RNA) where: Base-Base interactions energy: -551.349 where: short stacking energy: -217.937 Base-Backbone interact. energy: -1.983 local terms energy: -236.868679 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -960.786760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.786760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.986760 (E_RNA) where: Base-Base interactions energy: -537.454 where: short stacking energy: -211.390 Base-Backbone interact. energy: -0.722 local terms energy: -240.810511 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -942.353074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.353074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.153074 (E_RNA) where: Base-Base interactions energy: -538.296 where: short stacking energy: -205.479 Base-Backbone interact. energy: 0.102 local terms energy: -225.959173 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -924.000281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.000281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.600281 (E_RNA) where: Base-Base interactions energy: -510.311 where: short stacking energy: -216.187 Base-Backbone interact. energy: 0.016 local terms energy: -237.305345 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -893.403254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.403254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.203254 (E_RNA) where: Base-Base interactions energy: -510.445 where: short stacking energy: -191.089 Base-Backbone interact. energy: -2.352 local terms energy: -193.406524 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1176.669210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.669210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.469210 (E_RNA) where: Base-Base interactions energy: -674.994 where: short stacking energy: -282.668 Base-Backbone interact. energy: -1.257 local terms energy: -322.217863 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1146.884584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.884584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.684584 (E_RNA) where: Base-Base interactions energy: -660.824 where: short stacking energy: -281.715 Base-Backbone interact. energy: -0.809 local terms energy: -298.052076 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -83.183 Dist. restrs. and SS energy: -187.200 (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: 201 Temperature: 1.000000 Total energy: -1105.156675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.156675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.756675 (E_RNA) where: Base-Base interactions energy: -654.267 where: short stacking energy: -269.639 Base-Backbone interact. energy: 0.963 local terms energy: -266.452581 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1045.429027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.429027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.029027 (E_RNA) where: Base-Base interactions energy: -579.945 where: short stacking energy: -235.865 Base-Backbone interact. energy: -0.185 local terms energy: -279.898700 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -185.400 (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: 201 Temperature: 1.100000 Total energy: -1003.055939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.055939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.655939 (E_RNA) where: Base-Base interactions energy: -565.287 where: short stacking energy: -235.983 Base-Backbone interact. energy: 1.948 local terms energy: -254.317156 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -59.260 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -983.885299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.885299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.285299 (E_RNA) where: Base-Base interactions energy: -558.839 where: short stacking energy: -221.635 Base-Backbone interact. energy: 0.728 local terms energy: -242.173468 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -941.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.609803 (E_RNA) where: Base-Base interactions energy: -541.713 where: short stacking energy: -214.331 Base-Backbone interact. energy: -1.387 local terms energy: -216.510445 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -932.707668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.707668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.107668 (E_RNA) where: Base-Base interactions energy: -515.266 where: short stacking energy: -203.670 Base-Backbone interact. energy: 2.924 local terms energy: -236.765066 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -901.115258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.115258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.315258 (E_RNA) where: Base-Base interactions energy: -500.542 where: short stacking energy: -192.392 Base-Backbone interact. energy: 0.500 local terms energy: -219.273510 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -883.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.000946 (E_RNA) where: Base-Base interactions energy: -483.831 where: short stacking energy: -192.472 Base-Backbone interact. energy: -1.762 local terms energy: -216.407999 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1177.649294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.649294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.249294 (E_RNA) where: Base-Base interactions energy: -692.318 where: short stacking energy: -295.441 Base-Backbone interact. energy: -1.354 local terms energy: -307.577640 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -85.510 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1138.165029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.165029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.965029 (E_RNA) where: Base-Base interactions energy: -657.028 where: short stacking energy: -280.455 Base-Backbone interact. energy: 0.594 local terms energy: -294.530480 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: -187.200 (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: 202 Temperature: 1.000000 Total energy: -1121.056854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.056854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.456854 (E_RNA) where: Base-Base interactions energy: -655.564 where: short stacking energy: -278.021 Base-Backbone interact. energy: 0.365 local terms energy: -282.258250 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1059.816216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.816216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.016216 (E_RNA) where: Base-Base interactions energy: -599.610 where: short stacking energy: -255.782 Base-Backbone interact. energy: -0.388 local terms energy: -278.019016 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1006.235197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.235197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.835197 (E_RNA) where: Base-Base interactions energy: -568.390 where: short stacking energy: -243.747 Base-Backbone interact. energy: -1.114 local terms energy: -251.330542 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -955.269475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.269475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.469475 (E_RNA) where: Base-Base interactions energy: -531.502 where: short stacking energy: -211.307 Base-Backbone interact. energy: 0.980 local terms energy: -242.947737 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -938.606759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.606759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.006759 (E_RNA) where: Base-Base interactions energy: -525.496 where: short stacking energy: -217.003 Base-Backbone interact. energy: -1.232 local terms energy: -228.278756 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -954.976714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.976714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.576714 (E_RNA) where: Base-Base interactions energy: -549.810 where: short stacking energy: -222.086 Base-Backbone interact. energy: 2.466 local terms energy: -222.232521 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -903.437973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.437973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.037973 (E_RNA) where: Base-Base interactions energy: -511.989 where: short stacking energy: -196.789 Base-Backbone interact. energy: 2.609 local terms energy: -208.657797 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -861.202797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.202797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.802797 (E_RNA) where: Base-Base interactions energy: -469.513 where: short stacking energy: -180.323 Base-Backbone interact. energy: -0.265 local terms energy: -206.025018 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1148.968560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.968560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.768560 (E_RNA) where: Base-Base interactions energy: -691.646 where: short stacking energy: -284.821 Base-Backbone interact. energy: -0.090 local terms energy: -279.032961 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1138.381282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.381282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.781282 (E_RNA) where: Base-Base interactions energy: -664.923 where: short stacking energy: -272.945 Base-Backbone interact. energy: -0.053 local terms energy: -289.805635 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -80.065 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1118.163580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.163580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.763580 (E_RNA) where: Base-Base interactions energy: -641.857 where: short stacking energy: -263.094 Base-Backbone interact. energy: -1.675 local terms energy: -289.231417 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1061.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.499894 (E_RNA) where: Base-Base interactions energy: -594.242 where: short stacking energy: -236.478 Base-Backbone interact. energy: -0.764 local terms energy: -282.494168 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -61.872 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1006.944564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.944564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.544564 (E_RNA) where: Base-Base interactions energy: -565.129 where: short stacking energy: -233.820 Base-Backbone interact. energy: -1.579 local terms energy: -254.836493 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -952.914061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.914061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.914061 (E_RNA) where: Base-Base interactions energy: -525.333 where: short stacking energy: -204.346 Base-Backbone interact. energy: 0.921 local terms energy: -248.502405 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: -180.000 (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: 203 Temperature: 1.200000 Total energy: -947.398089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.398089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.998089 (E_RNA) where: Base-Base interactions energy: -503.813 where: short stacking energy: -199.251 Base-Backbone interact. energy: -0.614 local terms energy: -257.571148 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -950.740679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.740679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.340679 (E_RNA) where: Base-Base interactions energy: -554.809 where: short stacking energy: -208.063 Base-Backbone interact. energy: 6.314 local terms energy: -216.845518 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -909.757962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.757962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.957962 (E_RNA) where: Base-Base interactions energy: -501.176 where: short stacking energy: -183.843 Base-Backbone interact. energy: 0.354 local terms energy: -227.135767 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -854.059506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.059506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.259506 (E_RNA) where: Base-Base interactions energy: -475.779 where: short stacking energy: -183.863 Base-Backbone interact. energy: 1.490 local terms energy: -197.969949 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1164.396536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.396536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.396536 (E_RNA) where: Base-Base interactions energy: -674.554 where: short stacking energy: -284.948 Base-Backbone interact. energy: -1.918 local terms energy: -307.924468 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -83.533 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1148.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.743176 (E_RNA) where: Base-Base interactions energy: -683.814 where: short stacking energy: -287.040 Base-Backbone interact. energy: 1.554 local terms energy: -282.483103 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1135.052133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.052133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.852133 (E_RNA) where: Base-Base interactions energy: -657.671 where: short stacking energy: -275.906 Base-Backbone interact. energy: -0.701 local terms energy: -289.479589 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1054.542772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.542772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.142772 (E_RNA) where: Base-Base interactions energy: -604.899 where: short stacking energy: -255.961 Base-Backbone interact. energy: -0.452 local terms energy: -263.791421 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -985.674895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.674895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.074895 (E_RNA) where: Base-Base interactions energy: -559.402 where: short stacking energy: -233.707 Base-Backbone interact. energy: 3.132 local terms energy: -245.804943 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -966.832656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.832656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.632656 (E_RNA) where: Base-Base interactions energy: -550.795 where: short stacking energy: -225.019 Base-Backbone interact. energy: -2.250 local terms energy: -226.587707 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -941.836087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.836087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.836087 (E_RNA) where: Base-Base interactions energy: -524.711 where: short stacking energy: -218.478 Base-Backbone interact. energy: -0.811 local terms energy: -236.314149 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -930.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.563570 (E_RNA) where: Base-Base interactions energy: -512.349 where: short stacking energy: -196.633 Base-Backbone interact. energy: -1.331 local terms energy: -238.883102 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -886.800915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.800915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.000915 (E_RNA) where: Base-Base interactions energy: -490.100 where: short stacking energy: -192.742 Base-Backbone interact. energy: -2.337 local terms energy: -212.564416 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -887.672626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.672626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.072626 (E_RNA) where: Base-Base interactions energy: -487.275 where: short stacking energy: -187.711 Base-Backbone interact. energy: -0.627 local terms energy: -216.170717 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1164.837972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.837972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.637972 (E_RNA) where: Base-Base interactions energy: -676.666 where: short stacking energy: -274.177 Base-Backbone interact. energy: -0.656 local terms energy: -309.316270 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1154.022031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.022031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.422031 (E_RNA) where: Base-Base interactions energy: -660.704 where: short stacking energy: -275.448 Base-Backbone interact. energy: -1.178 local terms energy: -308.539611 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -65.192 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -85.551 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1122.018516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.018516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.618516 (E_RNA) where: Base-Base interactions energy: -661.744 where: short stacking energy: -282.172 Base-Backbone interact. energy: -0.332 local terms energy: -274.542819 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1066.134156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.134156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.734156 (E_RNA) where: Base-Base interactions energy: -611.399 where: short stacking energy: -266.823 Base-Backbone interact. energy: 4.391 local terms energy: -273.725682 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1001.738596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.738596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.538596 (E_RNA) where: Base-Base interactions energy: -568.067 where: short stacking energy: -238.334 Base-Backbone interact. energy: 0.104 local terms energy: -255.575302 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -58.966 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -965.265109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.265109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.865109 (E_RNA) where: Base-Base interactions energy: -535.663 where: short stacking energy: -213.071 Base-Backbone interact. energy: 2.264 local terms energy: -246.466281 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -944.018119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.018119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.418119 (E_RNA) where: Base-Base interactions energy: -521.519 where: short stacking energy: -199.413 Base-Backbone interact. energy: 1.973 local terms energy: -240.872681 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -897.549932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.549932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.749932 (E_RNA) where: Base-Base interactions energy: -501.679 where: short stacking energy: -197.231 Base-Backbone interact. energy: 0.709 local terms energy: -214.779501 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -950.312987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.312987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.512987 (E_RNA) where: Base-Base interactions energy: -539.590 where: short stacking energy: -223.793 Base-Backbone interact. energy: -0.653 local terms energy: -228.270157 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -893.910712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.910712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.910712 (E_RNA) where: Base-Base interactions energy: -499.599 where: short stacking energy: -189.408 Base-Backbone interact. energy: 1.695 local terms energy: -216.007059 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1147.359973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.359973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.959973 (E_RNA) where: Base-Base interactions energy: -663.341 where: short stacking energy: -274.850 Base-Backbone interact. energy: -0.496 local terms energy: -298.123424 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1151.735725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.735725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.735725 (E_RNA) where: Base-Base interactions energy: -688.106 where: short stacking energy: -281.001 Base-Backbone interact. energy: 2.329 local terms energy: -285.958530 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: -180.000 (S_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: -1121.806758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.806758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.606758 (E_RNA) where: Base-Base interactions energy: -649.940 where: short stacking energy: -255.535 Base-Backbone interact. energy: 2.412 local terms energy: -287.079046 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1040.334236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.334236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.734236 (E_RNA) where: Base-Base interactions energy: -580.202 where: short stacking energy: -247.512 Base-Backbone interact. energy: -0.358 local terms energy: -276.173933 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -58.334 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1016.769437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.769437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.369437 (E_RNA) where: Base-Base interactions energy: -569.439 where: short stacking energy: -227.908 Base-Backbone interact. energy: 1.369 local terms energy: -263.298872 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1014.217378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.217378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.017378 (E_RNA) where: Base-Base interactions energy: -572.726 where: short stacking energy: -238.018 Base-Backbone interact. energy: 1.473 local terms energy: -255.765040 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -948.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.936697 (E_RNA) where: Base-Base interactions energy: -533.927 where: short stacking energy: -213.878 Base-Backbone interact. energy: 4.479 local terms energy: -237.489226 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -55.574 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -891.819238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.819238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.419238 (E_RNA) where: Base-Base interactions energy: -497.682 where: short stacking energy: -181.284 Base-Backbone interact. energy: 1.739 local terms energy: -210.476780 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: -185.400 (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: 206 Temperature: 1.300000 Total energy: -886.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.863442 (E_RNA) where: Base-Base interactions energy: -472.070 where: short stacking energy: -182.882 Base-Backbone interact. energy: -0.468 local terms energy: -226.326203 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -901.305986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.305986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.505986 (E_RNA) where: Base-Base interactions energy: -510.564 where: short stacking energy: -211.790 Base-Backbone interact. energy: -0.738 local terms energy: -208.204046 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1159.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.521165 (E_RNA) where: Base-Base interactions energy: -692.373 where: short stacking energy: -278.240 Base-Backbone interact. energy: -0.651 local terms energy: -281.497556 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -85.433 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1145.637852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.637852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.237852 (E_RNA) where: Base-Base interactions energy: -669.333 where: short stacking energy: -276.036 Base-Backbone interact. energy: 0.158 local terms energy: -300.062832 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -83.612 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1124.128443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.128443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.728443 (E_RNA) where: Base-Base interactions energy: -654.322 where: short stacking energy: -255.593 Base-Backbone interact. energy: 0.994 local terms energy: -285.400640 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1042.740563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.740563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.340563 (E_RNA) where: Base-Base interactions energy: -588.901 where: short stacking energy: -234.944 Base-Backbone interact. energy: 0.391 local terms energy: -268.830925 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -981.995255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.795255 (E_RNA) where: Base-Base interactions energy: -541.159 where: short stacking energy: -209.658 Base-Backbone interact. energy: -0.726 local terms energy: -261.910576 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1011.537144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.537144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137144 (E_RNA) where: Base-Base interactions energy: -568.141 where: short stacking energy: -220.441 Base-Backbone interact. energy: -0.805 local terms energy: -257.191375 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -971.029936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.029936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.229936 (E_RNA) where: Base-Base interactions energy: -535.715 where: short stacking energy: -194.549 Base-Backbone interact. energy: -0.594 local terms energy: -252.920873 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -897.609937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.609937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.409937 (E_RNA) where: Base-Base interactions energy: -470.636 where: short stacking energy: -174.150 Base-Backbone interact. energy: -1.866 local terms energy: -237.907766 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -893.212835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.212835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.412835 (E_RNA) where: Base-Base interactions energy: -498.212 where: short stacking energy: -203.425 Base-Backbone interact. energy: 1.945 local terms energy: -215.145466 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -889.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.721458 (E_RNA) where: Base-Base interactions energy: -485.363 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.791 local terms energy: -230.566844 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1166.833221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.833221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.633221 (E_RNA) where: Base-Base interactions energy: -683.230 where: short stacking energy: -278.715 Base-Backbone interact. energy: -1.068 local terms energy: -295.335400 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -86.692 Dist. restrs. and SS energy: -187.200 (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: 208 Temperature: 0.950000 Total energy: -1160.048672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.048672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.848672 (E_RNA) where: Base-Base interactions energy: -682.311 where: short stacking energy: -291.456 Base-Backbone interact. energy: -1.497 local terms energy: -298.040757 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -82.138 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1111.988235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.988235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.788235 (E_RNA) where: Base-Base interactions energy: -645.828 where: short stacking energy: -264.219 Base-Backbone interact. energy: -1.348 local terms energy: -277.611746 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: -187.200 (S_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: 208 Temperature: 1.050000 Total energy: -1045.427391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.427391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.827391 (E_RNA) where: Base-Base interactions energy: -588.602 where: short stacking energy: -239.886 Base-Backbone interact. energy: -1.301 local terms energy: -271.924179 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1004.709459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.709459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.509459 (E_RNA) where: Base-Base interactions energy: -569.121 where: short stacking energy: -238.375 Base-Backbone interact. energy: 1.632 local terms energy: -259.020347 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -974.295208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.295208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.095208 (E_RNA) where: Base-Base interactions energy: -540.384 where: short stacking energy: -233.288 Base-Backbone interact. energy: -1.174 local terms energy: -254.537315 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -945.759121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.759121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.159121 (E_RNA) where: Base-Base interactions energy: -539.572 where: short stacking energy: -214.266 Base-Backbone interact. energy: -1.695 local terms energy: -220.892843 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -949.916335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.916335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.716335 (E_RNA) where: Base-Base interactions energy: -537.820 where: short stacking energy: -227.084 Base-Backbone interact. energy: -1.449 local terms energy: -223.447309 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -920.017943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.017943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.817943 (E_RNA) where: Base-Base interactions energy: -503.028 where: short stacking energy: -183.490 Base-Backbone interact. energy: 0.470 local terms energy: -230.259730 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -864.651047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.651047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.051047 (E_RNA) where: Base-Base interactions energy: -477.150 where: short stacking energy: -181.583 Base-Backbone interact. energy: 1.819 local terms energy: -205.720252 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1172.166055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.166055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.966055 (E_RNA) where: Base-Base interactions energy: -679.782 where: short stacking energy: -281.699 Base-Backbone interact. energy: -1.145 local terms energy: -304.039764 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -83.194 Dist. restrs. and SS energy: -187.200 (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: 209 Temperature: 0.950000 Total energy: -1142.820674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.820674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.620674 (E_RNA) where: Base-Base interactions energy: -685.199 where: short stacking energy: -275.742 Base-Backbone interact. energy: 1.752 local terms energy: -281.173926 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -78.724 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1135.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.477348 (E_RNA) where: Base-Base interactions energy: -664.064 where: short stacking energy: -279.358 Base-Backbone interact. energy: -1.381 local terms energy: -283.032747 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -83.496 Dist. restrs. and SS energy: -187.200 (S_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: 209 Temperature: 1.050000 Total energy: -1040.287998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.287998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.687998 (E_RNA) where: Base-Base interactions energy: -608.707 where: short stacking energy: -253.681 Base-Backbone interact. energy: -0.456 local terms energy: -247.525135 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -977.316099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.316099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.516099 (E_RNA) where: Base-Base interactions energy: -550.268 where: short stacking energy: -233.909 Base-Backbone interact. energy: -1.827 local terms energy: -243.420997 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -992.784707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.784707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.184707 (E_RNA) where: Base-Base interactions energy: -554.392 where: short stacking energy: -219.305 Base-Backbone interact. energy: -0.246 local terms energy: -254.546139 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -933.932507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.932507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.932507 (E_RNA) where: Base-Base interactions energy: -511.476 where: short stacking energy: -200.240 Base-Backbone interact. energy: 1.097 local terms energy: -243.553469 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -906.377581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.377581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.777581 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -190.421 Base-Backbone interact. energy: -0.865 local terms energy: -232.189306 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -923.251410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.251410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.251410 (E_RNA) where: Base-Base interactions energy: -522.273 where: short stacking energy: -215.111 Base-Backbone interact. energy: -1.867 local terms energy: -219.111675 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -879.905122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.905122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.305122 (E_RNA) where: Base-Base interactions energy: -503.680 where: short stacking energy: -188.531 Base-Backbone interact. energy: 1.177 local terms energy: -193.802049 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1158.483430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.483430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.883430 (E_RNA) where: Base-Base interactions energy: -668.341 where: short stacking energy: -282.096 Base-Backbone interact. energy: -0.476 local terms energy: -306.066113 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1138.344449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.344449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.344449 (E_RNA) where: Base-Base interactions energy: -683.940 where: short stacking energy: -267.671 Base-Backbone interact. energy: 0.670 local terms energy: -275.074328 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: -180.000 (S_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: -1115.915595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.915595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.715595 (E_RNA) where: Base-Base interactions energy: -641.712 where: short stacking energy: -259.238 Base-Backbone interact. energy: -0.611 local terms energy: -286.392774 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1040.787303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.787303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.587303 (E_RNA) where: Base-Base interactions energy: -587.267 where: short stacking energy: -228.751 Base-Backbone interact. energy: -1.129 local terms energy: -265.191883 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -990.155472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.155472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.155472 (E_RNA) where: Base-Base interactions energy: -550.921 where: short stacking energy: -223.079 Base-Backbone interact. energy: 0.921 local terms energy: -260.156224 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -969.666150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.666150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.066150 (E_RNA) where: Base-Base interactions energy: -556.573 where: short stacking energy: -214.633 Base-Backbone interact. energy: 3.198 local terms energy: -232.691313 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -923.338410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.338410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.538410 (E_RNA) where: Base-Base interactions energy: -518.519 where: short stacking energy: -183.802 Base-Backbone interact. energy: -1.698 local terms energy: -221.321817 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -939.190400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.190400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.790400 (E_RNA) where: Base-Base interactions energy: -519.945 where: short stacking energy: -206.089 Base-Backbone interact. energy: -1.831 local terms energy: -232.014633 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: -185.400 (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: 210 Temperature: 1.300000 Total energy: -907.962298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.962298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.362298 (E_RNA) where: Base-Base interactions energy: -494.227 where: short stacking energy: -190.564 Base-Backbone interact. energy: -0.932 local terms energy: -229.202891 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -905.356170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.356170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.956170 (E_RNA) where: Base-Base interactions energy: -508.756 where: short stacking energy: -194.049 Base-Backbone interact. energy: -0.911 local terms energy: -219.289277 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1154.817368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.817368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.617368 (E_RNA) where: Base-Base interactions energy: -667.269 where: short stacking energy: -276.205 Base-Backbone interact. energy: -0.731 local terms energy: -299.617326 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: -187.200 (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: 211 Temperature: 0.950000 Total energy: -1139.460006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.460006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.060006 (E_RNA) where: Base-Base interactions energy: -665.621 where: short stacking energy: -272.933 Base-Backbone interact. energy: -1.032 local terms energy: -296.407016 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -79.279 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1134.558134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.558134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.158134 (E_RNA) where: Base-Base interactions energy: -655.542 where: short stacking energy: -267.755 Base-Backbone interact. energy: 0.664 local terms energy: -294.280788 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -80.949 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1025.912305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.912305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.712305 (E_RNA) where: Base-Base interactions energy: -579.290 where: short stacking energy: -242.559 Base-Backbone interact. energy: -1.278 local terms energy: -258.144806 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -969.272039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.272039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.472039 (E_RNA) where: Base-Base interactions energy: -532.589 where: short stacking energy: -223.051 Base-Backbone interact. energy: -0.306 local terms energy: -254.577290 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -969.304666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.304666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.704666 (E_RNA) where: Base-Base interactions energy: -552.647 where: short stacking energy: -208.387 Base-Backbone interact. energy: -1.335 local terms energy: -231.722673 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -928.211161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.211161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.211161 (E_RNA) where: Base-Base interactions energy: -528.783 where: short stacking energy: -223.043 Base-Backbone interact. energy: 1.127 local terms energy: -220.554918 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -917.148126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.148126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.148126 (E_RNA) where: Base-Base interactions energy: -518.010 where: short stacking energy: -207.474 Base-Backbone interact. energy: -1.477 local terms energy: -217.661417 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -908.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.356777 (E_RNA) where: Base-Base interactions energy: -510.240 where: short stacking energy: -201.057 Base-Backbone interact. energy: 4.700 local terms energy: -222.815922 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -902.326582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.326582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.526582 (E_RNA) where: Base-Base interactions energy: -509.709 where: short stacking energy: -201.049 Base-Backbone interact. energy: 4.989 local terms energy: -215.807371 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1159.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.734270 (E_RNA) where: Base-Base interactions energy: -685.546 where: short stacking energy: -269.823 Base-Backbone interact. energy: -0.697 local terms energy: -286.491004 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: -187.200 (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: 212 Temperature: 0.950000 Total energy: -1140.572884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.572884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.572884 (E_RNA) where: Base-Base interactions energy: -678.091 where: short stacking energy: -266.612 Base-Backbone interact. energy: -0.503 local terms energy: -281.978921 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: -180.000 (S_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: -1144.966115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.966115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.366115 (E_RNA) where: Base-Base interactions energy: -673.467 where: short stacking energy: -289.902 Base-Backbone interact. energy: 1.262 local terms energy: -289.161584 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -81.336 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1051.573776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.573776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.373776 (E_RNA) where: Base-Base interactions energy: -609.729 where: short stacking energy: -243.955 Base-Backbone interact. energy: 0.180 local terms energy: -254.824977 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -999.020725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.020725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.620725 (E_RNA) where: Base-Base interactions energy: -560.900 where: short stacking energy: -210.455 Base-Backbone interact. energy: -0.927 local terms energy: -251.793774 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -960.820867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.820867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.020867 (E_RNA) where: Base-Base interactions energy: -530.541 where: short stacking energy: -213.877 Base-Backbone interact. energy: -0.162 local terms energy: -248.317988 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -913.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.594992 (E_RNA) where: Base-Base interactions energy: -495.687 where: short stacking energy: -179.282 Base-Backbone interact. energy: 1.576 local terms energy: -232.484762 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -926.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.815231 (E_RNA) where: Base-Base interactions energy: -511.649 where: short stacking energy: -200.046 Base-Backbone interact. energy: 0.962 local terms energy: -234.128188 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -927.270820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.270820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.670820 (E_RNA) where: Base-Base interactions energy: -530.109 where: short stacking energy: -202.700 Base-Backbone interact. energy: 2.844 local terms energy: -216.405585 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -877.944560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.944560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.344560 (E_RNA) where: Base-Base interactions energy: -464.971 where: short stacking energy: -181.315 Base-Backbone interact. energy: -0.869 local terms energy: -228.505087 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1146.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.987625 (E_RNA) where: Base-Base interactions energy: -661.858 where: short stacking energy: -272.474 Base-Backbone interact. energy: 1.052 local terms energy: -300.182072 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1151.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.514435 (E_RNA) where: Base-Base interactions energy: -682.322 where: short stacking energy: -283.921 Base-Backbone interact. energy: 0.100 local terms energy: -282.292919 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -84.963 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1117.958362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.958362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.958362 (E_RNA) where: Base-Base interactions energy: -655.128 where: short stacking energy: -263.731 Base-Backbone interact. energy: 0.829 local terms energy: -283.658974 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1046.969536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.969536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.569536 (E_RNA) where: Base-Base interactions energy: -610.808 where: short stacking energy: -235.308 Base-Backbone interact. energy: 0.555 local terms energy: -251.316570 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1006.201021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.201021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.601021 (E_RNA) where: Base-Base interactions energy: -571.396 where: short stacking energy: -234.210 Base-Backbone interact. energy: 0.931 local terms energy: -252.136495 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -962.601942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.601942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.601942 (E_RNA) where: Base-Base interactions energy: -534.353 where: short stacking energy: -216.303 Base-Backbone interact. energy: 0.425 local terms energy: -248.673683 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -961.787983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.787983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.387983 (E_RNA) where: Base-Base interactions energy: -531.566 where: short stacking energy: -217.330 Base-Backbone interact. energy: -0.335 local terms energy: -244.486748 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -905.825503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.825503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.625503 (E_RNA) where: Base-Base interactions energy: -488.498 where: short stacking energy: -192.438 Base-Backbone interact. energy: -0.570 local terms energy: -229.557462 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -900.921180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.921180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.121180 (E_RNA) where: Base-Base interactions energy: -499.474 where: short stacking energy: -205.749 Base-Backbone interact. energy: -0.183 local terms energy: -219.463460 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -881.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.412960 (E_RNA) where: Base-Base interactions energy: -484.572 where: short stacking energy: -186.661 Base-Backbone interact. energy: 1.407 local terms energy: -220.247249 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1160.426113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.426113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.226113 (E_RNA) where: Base-Base interactions energy: -674.030 where: short stacking energy: -285.990 Base-Backbone interact. energy: -0.659 local terms energy: -298.537629 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1141.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.003381 (E_RNA) where: Base-Base interactions energy: -660.422 where: short stacking energy: -274.422 Base-Backbone interact. energy: -0.211 local terms energy: -293.370330 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -75.510 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1125.953027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.953027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.553027 (E_RNA) where: Base-Base interactions energy: -663.829 where: short stacking energy: -275.269 Base-Backbone interact. energy: -0.509 local terms energy: -285.215045 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1042.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.021330 (E_RNA) where: Base-Base interactions energy: -582.723 where: short stacking energy: -241.827 Base-Backbone interact. energy: -1.297 local terms energy: -277.001043 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -986.099913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.099913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.499913 (E_RNA) where: Base-Base interactions energy: -561.834 where: short stacking energy: -242.893 Base-Backbone interact. energy: 2.827 local terms energy: -243.492607 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: -183.600 (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: 214 Temperature: 1.150000 Total energy: -979.780997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.780997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.780997 (E_RNA) where: Base-Base interactions energy: -563.725 where: short stacking energy: -225.801 Base-Backbone interact. energy: 0.182 local terms energy: -236.238615 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -942.661241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.661241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.061241 (E_RNA) where: Base-Base interactions energy: -522.498 where: short stacking energy: -200.595 Base-Backbone interact. energy: 1.044 local terms energy: -237.606877 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -936.407557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.407557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.407557 (E_RNA) where: Base-Base interactions energy: -509.989 where: short stacking energy: -209.588 Base-Backbone interact. energy: 0.161 local terms energy: -246.579485 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -905.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.743987 (E_RNA) where: Base-Base interactions energy: -503.317 where: short stacking energy: -189.799 Base-Backbone interact. energy: 1.111 local terms energy: -219.537954 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -869.899644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.899644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.099644 (E_RNA) where: Base-Base interactions energy: -475.289 where: short stacking energy: -183.419 Base-Backbone interact. energy: -1.623 local terms energy: -211.187603 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1169.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.346875 (E_RNA) where: Base-Base interactions energy: -675.040 where: short stacking energy: -285.666 Base-Backbone interact. energy: 0.866 local terms energy: -310.172738 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1144.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.621645 (E_RNA) where: Base-Base interactions energy: -671.138 where: short stacking energy: -265.329 Base-Backbone interact. energy: -0.597 local terms energy: -285.886910 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1112.464664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.464664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.264664 (E_RNA) where: Base-Base interactions energy: -653.971 where: short stacking energy: -264.592 Base-Backbone interact. energy: -0.676 local terms energy: -279.617002 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -79.924 Dist. restrs. and SS energy: -178.200 (S_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: 215 Temperature: 1.050000 Total energy: -1030.135583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.135583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.535583 (E_RNA) where: Base-Base interactions energy: -588.042 where: short stacking energy: -255.380 Base-Backbone interact. energy: 0.871 local terms energy: -259.364393 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -69.321 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1039.990633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.990633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.590633 (E_RNA) where: Base-Base interactions energy: -598.593 where: short stacking energy: -249.160 Base-Backbone interact. energy: -0.657 local terms energy: -255.340650 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -968.354738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.354738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.354738 (E_RNA) where: Base-Base interactions energy: -551.444 where: short stacking energy: -218.413 Base-Backbone interact. energy: 5.705 local terms energy: -242.616088 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -947.505088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.505088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.105088 (E_RNA) where: Base-Base interactions energy: -535.131 where: short stacking energy: -217.355 Base-Backbone interact. energy: -0.452 local terms energy: -226.522850 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -932.622005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.622005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.022005 (E_RNA) where: Base-Base interactions energy: -523.216 where: short stacking energy: -206.060 Base-Backbone interact. energy: -0.728 local terms energy: -225.078252 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -910.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.323012 (E_RNA) where: Base-Base interactions energy: -500.662 where: short stacking energy: -192.627 Base-Backbone interact. energy: 3.259 local terms energy: -230.920055 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -871.657914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.657914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.657914 (E_RNA) where: Base-Base interactions energy: -492.008 where: short stacking energy: -192.323 Base-Backbone interact. energy: -0.048 local terms energy: -199.602607 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1158.958275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.958275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.358275 (E_RNA) where: Base-Base interactions energy: -665.276 where: short stacking energy: -281.256 Base-Backbone interact. energy: -1.059 local terms energy: -309.023073 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -50.882 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1131.512073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.512073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.312073 (E_RNA) where: Base-Base interactions energy: -656.721 where: short stacking energy: -256.974 Base-Backbone interact. energy: 0.715 local terms energy: -288.305721 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1112.053689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.053689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.853689 (E_RNA) where: Base-Base interactions energy: -642.522 where: short stacking energy: -262.768 Base-Backbone interact. energy: -0.694 local terms energy: -290.637907 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: -178.200 (S_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: 216 Temperature: 1.050000 Total energy: -1035.372971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.372971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.372971 (E_RNA) where: Base-Base interactions energy: -584.773 where: short stacking energy: -250.058 Base-Backbone interact. energy: -0.716 local terms energy: -269.884267 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1033.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.533345 (E_RNA) where: Base-Base interactions energy: -584.144 where: short stacking energy: -233.473 Base-Backbone interact. energy: 1.992 local terms energy: -266.381570 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -971.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.617747 (E_RNA) where: Base-Base interactions energy: -547.680 where: short stacking energy: -216.709 Base-Backbone interact. energy: 0.094 local terms energy: -244.032345 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -968.613932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.613932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.413932 (E_RNA) where: Base-Base interactions energy: -542.264 where: short stacking energy: -201.628 Base-Backbone interact. energy: -1.625 local terms energy: -246.525270 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -932.043600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.043600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.643600 (E_RNA) where: Base-Base interactions energy: -521.405 where: short stacking energy: -215.533 Base-Backbone interact. energy: -0.416 local terms energy: -224.822501 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -875.043985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.043985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.643985 (E_RNA) where: Base-Base interactions energy: -470.948 where: short stacking energy: -171.178 Base-Backbone interact. energy: -1.278 local terms energy: -217.417071 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -891.020313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.020313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.220313 (E_RNA) where: Base-Base interactions energy: -486.456 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.359 local terms energy: -231.406178 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1168.933860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.933860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.733860 (E_RNA) where: Base-Base interactions energy: -680.559 where: short stacking energy: -286.932 Base-Backbone interact. energy: 1.654 local terms energy: -302.829601 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -84.991 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1143.160434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.160434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.960434 (E_RNA) where: Base-Base interactions energy: -654.873 where: short stacking energy: -269.905 Base-Backbone interact. energy: -1.349 local terms energy: -299.738440 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -84.220 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1102.067582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.067582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.467582 (E_RNA) where: Base-Base interactions energy: -672.873 where: short stacking energy: -274.190 Base-Backbone interact. energy: -2.035 local terms energy: -252.559604 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1024.157388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.557388 (E_RNA) where: Base-Base interactions energy: -577.524 where: short stacking energy: -244.716 Base-Backbone interact. energy: -1.725 local terms energy: -261.309119 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1022.013123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.013123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.813123 (E_RNA) where: Base-Base interactions energy: -571.954 where: short stacking energy: -217.622 Base-Backbone interact. energy: -0.993 local terms energy: -261.866299 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -970.837418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.837418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.437418 (E_RNA) where: Base-Base interactions energy: -532.840 where: short stacking energy: -210.021 Base-Backbone interact. energy: 0.649 local terms energy: -253.246223 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -944.408100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.408100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.808100 (E_RNA) where: Base-Base interactions energy: -549.198 where: short stacking energy: -203.347 Base-Backbone interact. energy: 0.632 local terms energy: -212.241461 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -928.224403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.224403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.624403 (E_RNA) where: Base-Base interactions energy: -512.341 where: short stacking energy: -224.777 Base-Backbone interact. energy: 0.256 local terms energy: -232.539169 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -867.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.114366 (E_RNA) where: Base-Base interactions energy: -461.761 where: short stacking energy: -168.975 Base-Backbone interact. energy: -1.309 local terms energy: -226.044352 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -893.755534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.755534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.955534 (E_RNA) where: Base-Base interactions energy: -498.267 where: short stacking energy: -188.439 Base-Backbone interact. energy: 5.070 local terms energy: -218.758265 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1162.863972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.863972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.663972 (E_RNA) where: Base-Base interactions energy: -681.856 where: short stacking energy: -273.223 Base-Backbone interact. energy: -0.846 local terms energy: -292.961822 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1130.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.291937 (E_RNA) where: Base-Base interactions energy: -649.601 where: short stacking energy: -276.128 Base-Backbone interact. energy: -0.906 local terms energy: -292.784334 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1136.098331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.098331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.898331 (E_RNA) where: Base-Base interactions energy: -677.673 where: short stacking energy: -263.661 Base-Backbone interact. energy: -0.169 local terms energy: -271.056352 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1004.120030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.120030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.120030 (E_RNA) where: Base-Base interactions energy: -552.732 where: short stacking energy: -220.266 Base-Backbone interact. energy: 0.436 local terms energy: -271.824745 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1009.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.597629 (E_RNA) where: Base-Base interactions energy: -572.029 where: short stacking energy: -209.841 Base-Backbone interact. energy: -3.355 local terms energy: -247.213173 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1025.488163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.488163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.488163 (E_RNA) where: Base-Base interactions energy: -590.253 where: short stacking energy: -247.354 Base-Backbone interact. energy: 1.550 local terms energy: -256.784941 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -920.987073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.987073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.387073 (E_RNA) where: Base-Base interactions energy: -503.150 where: short stacking energy: -187.202 Base-Backbone interact. energy: 5.593 local terms energy: -239.830796 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -925.628515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.628515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.028515 (E_RNA) where: Base-Base interactions energy: -510.278 where: short stacking energy: -191.150 Base-Backbone interact. energy: -0.989 local terms energy: -230.761616 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -893.198393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.198393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.398393 (E_RNA) where: Base-Base interactions energy: -517.316 where: short stacking energy: -207.764 Base-Backbone interact. energy: -0.794 local terms energy: -202.288320 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -855.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.850620 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -185.158 Base-Backbone interact. energy: -0.538 local terms energy: -194.504064 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1168.792056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.792056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.592056 (E_RNA) where: Base-Base interactions energy: -671.826 where: short stacking energy: -271.592 Base-Backbone interact. energy: 0.807 local terms energy: -310.572543 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1116.126065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.126065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.726065 (E_RNA) where: Base-Base interactions energy: -651.350 where: short stacking energy: -272.975 Base-Backbone interact. energy: -0.962 local terms energy: -278.414763 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -67.768 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1126.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.949854 (E_RNA) where: Base-Base interactions energy: -668.419 where: short stacking energy: -263.137 Base-Backbone interact. energy: -0.946 local terms energy: -277.584071 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1027.304513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.304513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.104513 (E_RNA) where: Base-Base interactions energy: -560.921 where: short stacking energy: -235.026 Base-Backbone interact. energy: -0.321 local terms energy: -278.862593 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -70.940 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1004.450423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.450423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.250423 (E_RNA) where: Base-Base interactions energy: -572.005 where: short stacking energy: -232.957 Base-Backbone interact. energy: -0.459 local terms energy: -244.786771 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1002.535859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.135859 (E_RNA) where: Base-Base interactions energy: -573.590 where: short stacking energy: -212.273 Base-Backbone interact. energy: -0.313 local terms energy: -243.232745 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -938.375363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.375363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.575363 (E_RNA) where: Base-Base interactions energy: -528.820 where: short stacking energy: -209.772 Base-Backbone interact. energy: 5.900 local terms energy: -233.655515 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -921.043593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.043593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.243593 (E_RNA) where: Base-Base interactions energy: -504.061 where: short stacking energy: -196.531 Base-Backbone interact. energy: 1.738 local terms energy: -236.920454 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -903.627251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.627251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.027251 (E_RNA) where: Base-Base interactions energy: -511.789 where: short stacking energy: -196.008 Base-Backbone interact. energy: -3.146 local terms energy: -205.092414 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -859.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.495036 (E_RNA) where: Base-Base interactions energy: -473.231 where: short stacking energy: -188.143 Base-Backbone interact. energy: -0.195 local terms energy: -204.069445 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1170.542936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.542936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.142936 (E_RNA) where: Base-Base interactions energy: -678.827 where: short stacking energy: -290.699 Base-Backbone interact. energy: -1.297 local terms energy: -305.018097 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -65.003 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1122.102968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.102968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.502968 (E_RNA) where: Base-Base interactions energy: -655.478 where: short stacking energy: -259.614 Base-Backbone interact. energy: -0.864 local terms energy: -282.161293 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1142.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.528211 (E_RNA) where: Base-Base interactions energy: -676.111 where: short stacking energy: -271.239 Base-Backbone interact. energy: -1.292 local terms energy: -280.125547 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -996.537899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.537899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.137899 (E_RNA) where: Base-Base interactions energy: -549.188 where: short stacking energy: -226.160 Base-Backbone interact. energy: -0.655 local terms energy: -261.295312 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1021.179574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.179574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.779574 (E_RNA) where: Base-Base interactions energy: -578.405 where: short stacking energy: -215.302 Base-Backbone interact. energy: 5.065 local terms energy: -262.439647 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: -185.400 (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: 220 Temperature: 1.150000 Total energy: -1000.465591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.465591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.265591 (E_RNA) where: Base-Base interactions energy: -572.206 where: short stacking energy: -234.797 Base-Backbone interact. energy: -0.482 local terms energy: -249.578232 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -942.651238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.651238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.051238 (E_RNA) where: Base-Base interactions energy: -526.462 where: short stacking energy: -206.131 Base-Backbone interact. energy: -0.792 local terms energy: -231.796866 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -930.967739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.967739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.567739 (E_RNA) where: Base-Base interactions energy: -519.093 where: short stacking energy: -218.111 Base-Backbone interact. energy: -2.110 local terms energy: -224.364899 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -58.732 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -901.936178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.936178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.136178 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -198.627 Base-Backbone interact. energy: -1.436 local terms energy: -224.075858 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -897.209884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.209884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.609884 (E_RNA) where: Base-Base interactions energy: -494.865 where: short stacking energy: -194.176 Base-Backbone interact. energy: -0.158 local terms energy: -218.587418 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1164.461874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.461874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.261874 (E_RNA) where: Base-Base interactions energy: -675.506 where: short stacking energy: -282.534 Base-Backbone interact. energy: 1.942 local terms energy: -303.697408 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -84.232 Dist. restrs. and SS energy: -187.200 (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: 221 Temperature: 0.950000 Total energy: -1150.617780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.617780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.217780 (E_RNA) where: Base-Base interactions energy: -677.768 where: short stacking energy: -275.246 Base-Backbone interact. energy: -0.474 local terms energy: -286.974842 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -84.021 Dist. restrs. and SS energy: -185.400 (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: 221 Temperature: 1.000000 Total energy: -1125.524700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.524700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.124700 (E_RNA) where: Base-Base interactions energy: -648.370 where: short stacking energy: -248.460 Base-Backbone interact. energy: 1.835 local terms energy: -293.589282 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1035.523741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.523741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.923741 (E_RNA) where: Base-Base interactions energy: -590.720 where: short stacking energy: -241.154 Base-Backbone interact. energy: 1.306 local terms energy: -262.508841 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1000.561508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.561508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.961508 (E_RNA) where: Base-Base interactions energy: -558.550 where: short stacking energy: -223.359 Base-Backbone interact. energy: -1.152 local terms energy: -257.259417 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -990.788631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.788631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.988631 (E_RNA) where: Base-Base interactions energy: -567.217 where: short stacking energy: -219.614 Base-Backbone interact. energy: -2.463 local terms energy: -239.308617 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -938.924474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.924474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.924474 (E_RNA) where: Base-Base interactions energy: -519.748 where: short stacking energy: -191.800 Base-Backbone interact. energy: 3.698 local terms energy: -242.874814 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -940.649473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.649473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.049473 (E_RNA) where: Base-Base interactions energy: -521.996 where: short stacking energy: -202.853 Base-Backbone interact. energy: -0.500 local terms energy: -243.553614 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -55.565 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -879.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.794177 (E_RNA) where: Base-Base interactions energy: -493.401 where: short stacking energy: -183.223 Base-Backbone interact. energy: 2.645 local terms energy: -205.038034 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: -183.600 (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: 221 Temperature: 1.350000 Total energy: -876.084674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.084674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.284674 (E_RNA) where: Base-Base interactions energy: -481.136 where: short stacking energy: -194.102 Base-Backbone interact. energy: -1.330 local terms energy: -211.818698 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1159.230948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.230948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.830948 (E_RNA) where: Base-Base interactions energy: -685.297 where: short stacking energy: -268.870 Base-Backbone interact. energy: 1.725 local terms energy: -290.258814 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1150.017805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.017805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.817805 (E_RNA) where: Base-Base interactions energy: -674.538 where: short stacking energy: -282.669 Base-Backbone interact. energy: -0.201 local terms energy: -288.078436 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -187.200 (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: 222 Temperature: 1.000000 Total energy: -1122.301661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.701661 (E_RNA) where: Base-Base interactions energy: -654.039 where: short stacking energy: -267.345 Base-Backbone interact. energy: -1.017 local terms energy: -283.644937 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1027.561488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.561488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.961488 (E_RNA) where: Base-Base interactions energy: -577.875 where: short stacking energy: -240.568 Base-Backbone interact. energy: 0.431 local terms energy: -266.517151 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1005.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.581640 (E_RNA) where: Base-Base interactions energy: -570.057 where: short stacking energy: -229.541 Base-Backbone interact. energy: 2.943 local terms energy: -253.467020 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: -185.400 (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: 222 Temperature: 1.150000 Total energy: -993.797684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.797684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.997684 (E_RNA) where: Base-Base interactions energy: -555.961 where: short stacking energy: -214.193 Base-Backbone interact. energy: -1.366 local terms energy: -254.670671 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -967.255636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.255636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.855636 (E_RNA) where: Base-Base interactions energy: -542.198 where: short stacking energy: -227.138 Base-Backbone interact. energy: 2.148 local terms energy: -241.806093 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -925.038472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.038472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.838472 (E_RNA) where: Base-Base interactions energy: -516.951 where: short stacking energy: -210.598 Base-Backbone interact. energy: 0.150 local terms energy: -221.037912 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -897.950754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.950754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.150754 (E_RNA) where: Base-Base interactions energy: -504.577 where: short stacking energy: -188.420 Base-Backbone interact. energy: 1.273 local terms energy: -212.846821 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -893.349839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.349839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.749839 (E_RNA) where: Base-Base interactions energy: -493.388 where: short stacking energy: -197.722 Base-Backbone interact. energy: -0.738 local terms energy: -224.624170 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1170.676983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.676983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.276983 (E_RNA) where: Base-Base interactions energy: -692.640 where: short stacking energy: -274.203 Base-Backbone interact. energy: 5.615 local terms energy: -298.251883 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -80.400 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1141.174250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.174250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.974250 (E_RNA) where: Base-Base interactions energy: -664.441 where: short stacking energy: -276.364 Base-Backbone interact. energy: 1.370 local terms energy: -290.903211 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -85.812 Dist. restrs. and SS energy: -187.200 (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: 223 Temperature: 1.000000 Total energy: -1123.633447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.633447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.433447 (E_RNA) where: Base-Base interactions energy: -638.571 where: short stacking energy: -270.256 Base-Backbone interact. energy: 0.785 local terms energy: -298.647658 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -82.002 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1043.679358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.679358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.079358 (E_RNA) where: Base-Base interactions energy: -585.723 where: short stacking energy: -242.645 Base-Backbone interact. energy: -0.389 local terms energy: -273.966831 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1013.801014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.801014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.601014 (E_RNA) where: Base-Base interactions energy: -580.689 where: short stacking energy: -245.394 Base-Backbone interact. energy: 0.960 local terms energy: -246.871258 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -978.491545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.091545 (E_RNA) where: Base-Base interactions energy: -536.676 where: short stacking energy: -212.803 Base-Backbone interact. energy: -0.000 local terms energy: -256.415255 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -62.610 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -952.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.728456 (E_RNA) where: Base-Base interactions energy: -518.222 where: short stacking energy: -203.763 Base-Backbone interact. energy: 0.405 local terms energy: -250.910967 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -925.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945838 (E_RNA) where: Base-Base interactions energy: -511.898 where: short stacking energy: -207.103 Base-Backbone interact. energy: 1.067 local terms energy: -229.115013 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -185.400 (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: 223 Temperature: 1.300000 Total energy: -924.690608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.690608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.490608 (E_RNA) where: Base-Base interactions energy: -511.433 where: short stacking energy: -194.594 Base-Backbone interact. energy: -0.441 local terms energy: -225.617077 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -885.211429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.211429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.811429 (E_RNA) where: Base-Base interactions energy: -487.847 where: short stacking energy: -189.587 Base-Backbone interact. energy: 1.658 local terms energy: -213.622262 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1186.183367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.183367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.983367 (E_RNA) where: Base-Base interactions energy: -698.080 where: short stacking energy: -282.068 Base-Backbone interact. energy: -0.759 local terms energy: -300.144534 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -85.981 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1162.203985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.203985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.603985 (E_RNA) where: Base-Base interactions energy: -671.520 where: short stacking energy: -278.707 Base-Backbone interact. energy: -0.764 local terms energy: -306.319894 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1130.639283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.639283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.439283 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -269.638 Base-Backbone interact. energy: -0.170 local terms energy: -286.496359 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1098.589033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.589033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.989033 (E_RNA) where: Base-Base interactions energy: -619.405 where: short stacking energy: -268.021 Base-Backbone interact. energy: -0.541 local terms energy: -295.042364 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -61.314 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1005.263467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.263467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.663467 (E_RNA) where: Base-Base interactions energy: -559.953 where: short stacking energy: -238.062 Base-Backbone interact. energy: 0.339 local terms energy: -262.048651 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -65.407 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -977.949842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.949842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.149842 (E_RNA) where: Base-Base interactions energy: -556.485 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.326 local terms energy: -239.338529 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -948.740404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.740404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.340404 (E_RNA) where: Base-Base interactions energy: -530.105 where: short stacking energy: -203.209 Base-Backbone interact. energy: 0.235 local terms energy: -233.470294 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -957.676201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.676201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.076201 (E_RNA) where: Base-Base interactions energy: -537.951 where: short stacking energy: -215.155 Base-Backbone interact. energy: 0.699 local terms energy: -236.824044 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -904.160124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.160124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.360124 (E_RNA) where: Base-Base interactions energy: -496.877 where: short stacking energy: -191.088 Base-Backbone interact. energy: 0.056 local terms energy: -225.539090 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -895.871198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.871198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.071198 (E_RNA) where: Base-Base interactions energy: -503.956 where: short stacking energy: -205.580 Base-Backbone interact. energy: -0.956 local terms energy: -209.160018 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1168.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.546473 (E_RNA) where: Base-Base interactions energy: -697.688 where: short stacking energy: -283.621 Base-Backbone interact. energy: -0.141 local terms energy: -285.717575 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1153.941140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.941140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.741140 (E_RNA) where: Base-Base interactions energy: -674.407 where: short stacking energy: -269.174 Base-Backbone interact. energy: -0.296 local terms energy: -292.038691 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: -187.200 (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: 225 Temperature: 1.000000 Total energy: -1101.317186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.317186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.917186 (E_RNA) where: Base-Base interactions energy: -635.621 where: short stacking energy: -269.792 Base-Backbone interact. energy: 3.271 local terms energy: -292.566778 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1045.876823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.876823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.676823 (E_RNA) where: Base-Base interactions energy: -595.661 where: short stacking energy: -257.495 Base-Backbone interact. energy: -0.151 local terms energy: -262.865451 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: -187.200 (S_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: 225 Temperature: 1.100000 Total energy: -1036.720462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.720462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.320462 (E_RNA) where: Base-Base interactions energy: -601.814 where: short stacking energy: -237.251 Base-Backbone interact. energy: 4.148 local terms energy: -253.654167 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -993.838789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.838789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.238789 (E_RNA) where: Base-Base interactions energy: -552.418 where: short stacking energy: -224.751 Base-Backbone interact. energy: -0.704 local terms energy: -257.117368 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -959.622421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.622421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.822421 (E_RNA) where: Base-Base interactions energy: -534.760 where: short stacking energy: -207.065 Base-Backbone interact. energy: -2.376 local terms energy: -240.686262 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -921.480241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.480241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.680241 (E_RNA) where: Base-Base interactions energy: -508.567 where: short stacking energy: -201.559 Base-Backbone interact. energy: 0.361 local terms energy: -231.474975 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -883.000265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.000265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.800265 (E_RNA) where: Base-Base interactions energy: -498.685 where: short stacking energy: -198.911 Base-Backbone interact. energy: 0.695 local terms energy: -206.810191 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -910.160510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.160510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.560510 (E_RNA) where: Base-Base interactions energy: -507.798 where: short stacking energy: -203.426 Base-Backbone interact. energy: 0.372 local terms energy: -219.133664 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1176.929577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.929577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.529577 (E_RNA) where: Base-Base interactions energy: -701.648 where: short stacking energy: -290.386 Base-Backbone interact. energy: 0.086 local terms energy: -289.967626 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1132.093109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.093109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.693109 (E_RNA) where: Base-Base interactions energy: -655.398 where: short stacking energy: -275.059 Base-Backbone interact. energy: -0.610 local terms energy: -290.684426 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: -185.400 (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: 226 Temperature: 1.000000 Total energy: -1100.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.863667 (E_RNA) where: Base-Base interactions energy: -614.824 where: short stacking energy: -266.975 Base-Backbone interact. energy: -1.909 local terms energy: -296.130040 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1041.025265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.025265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.825265 (E_RNA) where: Base-Base interactions energy: -577.767 where: short stacking energy: -235.230 Base-Backbone interact. energy: 0.421 local terms energy: -276.479357 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: -187.200 (S_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: 226 Temperature: 1.100000 Total energy: -1052.030306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.630306 (E_RNA) where: Base-Base interactions energy: -606.023 where: short stacking energy: -246.802 Base-Backbone interact. energy: -0.867 local terms energy: -259.740211 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -973.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.568501 (E_RNA) where: Base-Base interactions energy: -541.001 where: short stacking energy: -205.830 Base-Backbone interact. energy: -2.502 local terms energy: -246.065971 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -940.986905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.986905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.386905 (E_RNA) where: Base-Base interactions energy: -523.984 where: short stacking energy: -193.959 Base-Backbone interact. energy: -0.423 local terms energy: -232.979255 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -902.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.645066 (E_RNA) where: Base-Base interactions energy: -511.257 where: short stacking energy: -195.664 Base-Backbone interact. energy: -1.494 local terms energy: -203.893587 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -920.423217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.423217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.023217 (E_RNA) where: Base-Base interactions energy: -520.468 where: short stacking energy: -200.388 Base-Backbone interact. energy: -1.488 local terms energy: -213.066503 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -879.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.800477 (E_RNA) where: Base-Base interactions energy: -503.407 where: short stacking energy: -201.497 Base-Backbone interact. energy: -1.445 local terms energy: -195.947951 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1179.367504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.367504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.767504 (E_RNA) where: Base-Base interactions energy: -701.604 where: short stacking energy: -293.325 Base-Backbone interact. energy: -0.730 local terms energy: -293.433543 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -79.093 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1141.059116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.059116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.659116 (E_RNA) where: Base-Base interactions energy: -659.556 where: short stacking energy: -277.496 Base-Backbone interact. energy: -0.648 local terms energy: -295.454929 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -185.400 (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: 227 Temperature: 1.000000 Total energy: -1079.908292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.908292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.708292 (E_RNA) where: Base-Base interactions energy: -608.696 where: short stacking energy: -252.781 Base-Backbone interact. energy: -0.187 local terms energy: -283.825676 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1042.059278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.059278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.859278 (E_RNA) where: Base-Base interactions energy: -578.568 where: short stacking energy: -251.170 Base-Backbone interact. energy: -1.091 local terms energy: -275.199852 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1021.949535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.949535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.749535 (E_RNA) where: Base-Base interactions energy: -582.449 where: short stacking energy: -230.925 Base-Backbone interact. energy: 1.056 local terms energy: -253.356696 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -985.816855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.016855 (E_RNA) where: Base-Base interactions energy: -563.565 where: short stacking energy: -210.685 Base-Backbone interact. energy: -1.075 local terms energy: -239.376519 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -949.482179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.482179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.682179 (E_RNA) where: Base-Base interactions energy: -521.753 where: short stacking energy: -197.063 Base-Backbone interact. energy: 0.521 local terms energy: -246.450158 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -898.323760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.323760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.923760 (E_RNA) where: Base-Base interactions energy: -500.272 where: short stacking energy: -197.402 Base-Backbone interact. energy: 0.770 local terms energy: -213.420881 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -894.674263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.674263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.874263 (E_RNA) where: Base-Base interactions energy: -488.177 where: short stacking energy: -183.609 Base-Backbone interact. energy: -0.647 local terms energy: -233.050777 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -874.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.819421 (E_RNA) where: Base-Base interactions energy: -499.119 where: short stacking energy: -197.774 Base-Backbone interact. energy: 3.681 local terms energy: -199.381264 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1148.510741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.510741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.310741 (E_RNA) where: Base-Base interactions energy: -665.700 where: short stacking energy: -262.352 Base-Backbone interact. energy: 0.426 local terms energy: -296.036472 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -73.979 Dist. restrs. and SS energy: -187.200 (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: 228 Temperature: 0.950000 Total energy: -1157.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.189018 (E_RNA) where: Base-Base interactions energy: -687.072 where: short stacking energy: -276.092 Base-Backbone interact. energy: -0.743 local terms energy: -284.374405 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: -185.400 (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: 228 Temperature: 1.000000 Total energy: -1079.183082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.183082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.983082 (E_RNA) where: Base-Base interactions energy: -619.173 where: short stacking energy: -262.148 Base-Backbone interact. energy: 0.755 local terms energy: -273.564740 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1039.383316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.383316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.983316 (E_RNA) where: Base-Base interactions energy: -583.412 where: short stacking energy: -257.943 Base-Backbone interact. energy: -1.085 local terms energy: -269.486715 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1017.571490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.571490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.971490 (E_RNA) where: Base-Base interactions energy: -562.333 where: short stacking energy: -212.168 Base-Backbone interact. energy: 1.087 local terms energy: -272.725743 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -983.841529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.841529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.641529 (E_RNA) where: Base-Base interactions energy: -567.879 where: short stacking energy: -225.726 Base-Backbone interact. energy: -1.036 local terms energy: -236.726785 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -942.608753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.608753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.008753 (E_RNA) where: Base-Base interactions energy: -540.469 where: short stacking energy: -217.294 Base-Backbone interact. energy: -0.818 local terms energy: -217.721920 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -926.511091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.511091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.111091 (E_RNA) where: Base-Base interactions energy: -514.297 where: short stacking energy: -200.502 Base-Backbone interact. energy: 3.020 local terms energy: -229.834106 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -906.064491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.064491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.264491 (E_RNA) where: Base-Base interactions energy: -483.981 where: short stacking energy: -190.465 Base-Backbone interact. energy: 3.341 local terms energy: -243.625221 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -925.057034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.057034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.657034 (E_RNA) where: Base-Base interactions energy: -531.116 where: short stacking energy: -197.458 Base-Backbone interact. energy: 4.916 local terms energy: -213.456460 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -58.053 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1162.147959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.547959 (E_RNA) where: Base-Base interactions energy: -685.999 where: short stacking energy: -293.864 Base-Backbone interact. energy: -0.974 local terms energy: -291.574538 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1125.785244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.785244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.385244 (E_RNA) where: Base-Base interactions energy: -667.283 where: short stacking energy: -282.240 Base-Backbone interact. energy: 0.208 local terms energy: -273.310341 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1130.190644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.190644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.990644 (E_RNA) where: Base-Base interactions energy: -658.556 where: short stacking energy: -260.758 Base-Backbone interact. energy: 3.263 local terms energy: -287.697875 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -76.082 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1040.916778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.916778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.716778 (E_RNA) where: Base-Base interactions energy: -589.231 where: short stacking energy: -241.783 Base-Backbone interact. energy: -1.176 local terms energy: -263.310169 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: -187.200 (S_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: 229 Temperature: 1.100000 Total energy: -1012.411617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.411617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.011617 (E_RNA) where: Base-Base interactions energy: -570.277 where: short stacking energy: -234.751 Base-Backbone interact. energy: -0.365 local terms energy: -256.369394 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: -185.400 (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: 229 Temperature: 1.150000 Total energy: -992.732320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.732320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.532320 (E_RNA) where: Base-Base interactions energy: -553.457 where: short stacking energy: -232.436 Base-Backbone interact. energy: 0.396 local terms energy: -252.471382 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -954.000343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.000343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.200343 (E_RNA) where: Base-Base interactions energy: -531.499 where: short stacking energy: -212.479 Base-Backbone interact. energy: -0.638 local terms energy: -240.063280 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -939.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.796611 (E_RNA) where: Base-Base interactions energy: -534.671 where: short stacking energy: -220.332 Base-Backbone interact. energy: -0.514 local terms energy: -222.611663 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -887.424618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.424618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.624618 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -174.291 Base-Backbone interact. energy: -2.033 local terms energy: -224.863484 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -914.355944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.355944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.355944 (E_RNA) where: Base-Base interactions energy: -518.992 where: short stacking energy: -205.643 Base-Backbone interact. energy: -1.128 local terms energy: -223.236015 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1163.804587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.804587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.404587 (E_RNA) where: Base-Base interactions energy: -673.135 where: short stacking energy: -283.624 Base-Backbone interact. energy: -1.625 local terms energy: -303.644575 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1124.565706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.565706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.965706 (E_RNA) where: Base-Base interactions energy: -638.166 where: short stacking energy: -276.664 Base-Backbone interact. energy: -1.214 local terms energy: -301.585338 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -64.250 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1124.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.116659 (E_RNA) where: Base-Base interactions energy: -665.740 where: short stacking energy: -271.375 Base-Backbone interact. energy: 2.756 local terms energy: -276.131797 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: -185.400 (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: 230 Temperature: 1.050000 Total energy: -1064.320124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.320124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.920124 (E_RNA) where: Base-Base interactions energy: -609.854 where: short stacking energy: -261.536 Base-Backbone interact. energy: -0.833 local terms energy: -268.233746 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: -185.400 (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: 230 Temperature: 1.100000 Total energy: -1009.288569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.288569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.888569 (E_RNA) where: Base-Base interactions energy: -576.052 where: short stacking energy: -230.438 Base-Backbone interact. energy: -1.848 local terms energy: -245.988773 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1012.256138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.256138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.656138 (E_RNA) where: Base-Base interactions energy: -566.866 where: short stacking energy: -234.837 Base-Backbone interact. energy: -1.167 local terms energy: -260.623220 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -934.187066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.187066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.387066 (E_RNA) where: Base-Base interactions energy: -513.856 where: short stacking energy: -202.092 Base-Backbone interact. energy: -0.953 local terms energy: -237.577201 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -937.984136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.984136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.584136 (E_RNA) where: Base-Base interactions energy: -527.215 where: short stacking energy: -215.952 Base-Backbone interact. energy: -0.719 local terms energy: -224.649855 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -885.540920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.140920 (E_RNA) where: Base-Base interactions energy: -489.379 where: short stacking energy: -192.548 Base-Backbone interact. energy: -0.679 local terms energy: -210.083626 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -912.630340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.630340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.030340 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -197.110 Base-Backbone interact. energy: 3.621 local terms energy: -226.735786 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1170.723587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.723587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.323587 (E_RNA) where: Base-Base interactions energy: -681.961 where: short stacking energy: -284.606 Base-Backbone interact. energy: 0.739 local terms energy: -304.102417 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -79.261 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1124.118060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.118060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.718060 (E_RNA) where: Base-Base interactions energy: -645.932 where: short stacking energy: -269.413 Base-Backbone interact. energy: 0.041 local terms energy: -292.826296 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1113.615422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.615422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.415422 (E_RNA) where: Base-Base interactions energy: -651.721 where: short stacking energy: -263.161 Base-Backbone interact. energy: 4.642 local terms energy: -279.335909 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: -187.200 (S_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: 231 Temperature: 1.050000 Total energy: -1039.169770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.169770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.969770 (E_RNA) where: Base-Base interactions energy: -576.861 where: short stacking energy: -238.721 Base-Backbone interact. energy: -0.526 local terms energy: -274.582892 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1003.376641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.376641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.976641 (E_RNA) where: Base-Base interactions energy: -576.828 where: short stacking energy: -236.812 Base-Backbone interact. energy: 3.155 local terms energy: -244.303481 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1003.065032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.065032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.465032 (E_RNA) where: Base-Base interactions energy: -563.735 where: short stacking energy: -233.071 Base-Backbone interact. energy: -0.659 local terms energy: -255.071648 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -945.053311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.053311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.853311 (E_RNA) where: Base-Base interactions energy: -539.845 where: short stacking energy: -209.548 Base-Backbone interact. energy: 0.006 local terms energy: -218.014326 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -905.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.430801 (E_RNA) where: Base-Base interactions energy: -505.119 where: short stacking energy: -207.693 Base-Backbone interact. energy: -0.432 local terms energy: -217.880444 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -908.576006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.576006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.576006 (E_RNA) where: Base-Base interactions energy: -485.018 where: short stacking energy: -194.384 Base-Backbone interact. energy: -1.140 local terms energy: -242.418819 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -907.123955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.123955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.323955 (E_RNA) where: Base-Base interactions energy: -497.769 where: short stacking energy: -191.125 Base-Backbone interact. energy: -1.503 local terms energy: -226.051869 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1173.794768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.794768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.594768 (E_RNA) where: Base-Base interactions energy: -678.961 where: short stacking energy: -277.844 Base-Backbone interact. energy: -0.671 local terms energy: -306.963310 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1133.181136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.181136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.981136 (E_RNA) where: Base-Base interactions energy: -638.958 where: short stacking energy: -274.811 Base-Backbone interact. energy: -1.125 local terms energy: -305.898627 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -83.000 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1115.643857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.643857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.043857 (E_RNA) where: Base-Base interactions energy: -654.209 where: short stacking energy: -264.402 Base-Backbone interact. energy: -0.915 local terms energy: -276.919386 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1029.581902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.581902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.581902 (E_RNA) where: Base-Base interactions energy: -572.867 where: short stacking energy: -248.541 Base-Backbone interact. energy: 1.307 local terms energy: -278.021288 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1041.011457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.011457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.811457 (E_RNA) where: Base-Base interactions energy: -588.933 where: short stacking energy: -256.272 Base-Backbone interact. energy: 0.050 local terms energy: -273.928355 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -74.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -994.933286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.933286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.533286 (E_RNA) where: Base-Base interactions energy: -556.419 where: short stacking energy: -219.989 Base-Backbone interact. energy: -1.466 local terms energy: -251.648220 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -952.014943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.014943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.214943 (E_RNA) where: Base-Base interactions energy: -524.528 where: short stacking energy: -198.592 Base-Backbone interact. energy: 1.121 local terms energy: -246.808829 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -943.984647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.984647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.584647 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -194.698 Base-Backbone interact. energy: -0.840 local terms energy: -243.456449 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -928.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.844109 (E_RNA) where: Base-Base interactions energy: -521.239 where: short stacking energy: -189.906 Base-Backbone interact. energy: 3.559 local terms energy: -227.164291 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -879.117360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.117360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.717360 (E_RNA) where: Base-Base interactions energy: -493.771 where: short stacking energy: -184.999 Base-Backbone interact. energy: 0.764 local terms energy: -200.709874 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1186.790478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.790478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.590478 (E_RNA) where: Base-Base interactions energy: -693.485 where: short stacking energy: -284.617 Base-Backbone interact. energy: 1.612 local terms energy: -307.718081 where: bonds (distance) C4'-P energy: -66.755 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: -187.200 (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: 233 Temperature: 0.950000 Total energy: -1155.689822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.689822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.289822 (E_RNA) where: Base-Base interactions energy: -678.707 where: short stacking energy: -267.712 Base-Backbone interact. energy: -1.548 local terms energy: -290.035554 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: -185.400 (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: 233 Temperature: 1.000000 Total energy: -1108.631865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.631865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.431865 (E_RNA) where: Base-Base interactions energy: -637.922 where: short stacking energy: -267.933 Base-Backbone interact. energy: -1.442 local terms energy: -282.067532 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1047.083255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.083255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.683255 (E_RNA) where: Base-Base interactions energy: -607.702 where: short stacking energy: -241.619 Base-Backbone interact. energy: -1.611 local terms energy: -252.369543 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1013.997204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.997204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.597204 (E_RNA) where: Base-Base interactions energy: -575.229 where: short stacking energy: -237.350 Base-Backbone interact. energy: -1.039 local terms energy: -252.329003 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -185.400 (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: 233 Temperature: 1.150000 Total energy: -966.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.314221 (E_RNA) where: Base-Base interactions energy: -542.394 where: short stacking energy: -217.885 Base-Backbone interact. energy: -0.831 local terms energy: -238.089395 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -956.282202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.282202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.282202 (E_RNA) where: Base-Base interactions energy: -544.069 where: short stacking energy: -221.778 Base-Backbone interact. energy: 1.763 local terms energy: -233.976178 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -935.363947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.363947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.963947 (E_RNA) where: Base-Base interactions energy: -504.690 where: short stacking energy: -210.427 Base-Backbone interact. energy: 2.753 local terms energy: -248.027242 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -911.919187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.919187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.919187 (E_RNA) where: Base-Base interactions energy: -524.488 where: short stacking energy: -207.103 Base-Backbone interact. energy: 1.995 local terms energy: -209.426728 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -881.110787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.110787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.710787 (E_RNA) where: Base-Base interactions energy: -486.404 where: short stacking energy: -192.779 Base-Backbone interact. energy: 7.363 local terms energy: -216.669779 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1175.428223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.428223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.228223 (E_RNA) where: Base-Base interactions energy: -672.735 where: short stacking energy: -268.057 Base-Backbone interact. energy: -0.536 local terms energy: -314.957437 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: -187.200 (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: 234 Temperature: 0.950000 Total energy: -1177.142263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.142263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.542263 (E_RNA) where: Base-Base interactions energy: -685.563 where: short stacking energy: -282.600 Base-Backbone interact. energy: 1.643 local terms energy: -309.621960 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1110.815478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.815478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.015478 (E_RNA) where: Base-Base interactions energy: -657.054 where: short stacking energy: -270.888 Base-Backbone interact. energy: -0.610 local terms energy: -271.351070 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -82.647 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1037.955803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.955803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.355803 (E_RNA) where: Base-Base interactions energy: -596.366 where: short stacking energy: -239.038 Base-Backbone interact. energy: -0.318 local terms energy: -257.672126 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -989.468105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.468105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.668105 (E_RNA) where: Base-Base interactions energy: -558.170 where: short stacking energy: -217.374 Base-Backbone interact. energy: -0.548 local terms energy: -248.950197 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -996.497528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.497528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.897528 (E_RNA) where: Base-Base interactions energy: -569.107 where: short stacking energy: -251.542 Base-Backbone interact. energy: -0.744 local terms energy: -243.045892 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -999.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.879957 (E_RNA) where: Base-Base interactions energy: -562.641 where: short stacking energy: -206.378 Base-Backbone interact. energy: 0.187 local terms energy: -251.425729 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -958.697340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.697340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.897340 (E_RNA) where: Base-Base interactions energy: -527.078 where: short stacking energy: -213.185 Base-Backbone interact. energy: 0.713 local terms energy: -250.532399 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -908.932504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.932504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.132504 (E_RNA) where: Base-Base interactions energy: -499.137 where: short stacking energy: -183.635 Base-Backbone interact. energy: -2.476 local terms energy: -225.519478 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -890.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.147146 (E_RNA) where: Base-Base interactions energy: -485.767 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.496 local terms energy: -222.883517 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1175.195386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.195386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.795386 (E_RNA) where: Base-Base interactions energy: -685.078 where: short stacking energy: -279.058 Base-Backbone interact. energy: 1.725 local terms energy: -306.441991 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1136.075256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.075256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.675256 (E_RNA) where: Base-Base interactions energy: -652.982 where: short stacking energy: -271.471 Base-Backbone interact. energy: -0.555 local terms energy: -297.138428 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1148.326109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.326109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.926109 (E_RNA) where: Base-Base interactions energy: -682.484 where: short stacking energy: -291.267 Base-Backbone interact. energy: -0.007 local terms energy: -280.435204 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -45.883 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1045.669888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.669888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.269888 (E_RNA) where: Base-Base interactions energy: -594.109 where: short stacking energy: -244.978 Base-Backbone interact. energy: -0.409 local terms energy: -265.752031 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: -185.400 (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: 235 Temperature: 1.100000 Total energy: -1007.329287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.329287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.929287 (E_RNA) where: Base-Base interactions energy: -583.926 where: short stacking energy: -236.968 Base-Backbone interact. energy: -0.365 local terms energy: -237.637543 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -996.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.384613 (E_RNA) where: Base-Base interactions energy: -553.552 where: short stacking energy: -229.087 Base-Backbone interact. energy: 0.210 local terms energy: -258.042877 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -975.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.199866 (E_RNA) where: Base-Base interactions energy: -555.065 where: short stacking energy: -226.188 Base-Backbone interact. energy: -1.389 local terms energy: -235.746213 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -938.036756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.036756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.636756 (E_RNA) where: Base-Base interactions energy: -523.591 where: short stacking energy: -215.917 Base-Backbone interact. energy: 1.305 local terms energy: -230.350658 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -918.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.864913 (E_RNA) where: Base-Base interactions energy: -506.964 where: short stacking energy: -183.794 Base-Backbone interact. energy: -1.579 local terms energy: -228.321384 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -882.436580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.436580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.636580 (E_RNA) where: Base-Base interactions energy: -498.631 where: short stacking energy: -201.572 Base-Backbone interact. energy: 2.535 local terms energy: -204.539868 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1162.545960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.545960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.945960 (E_RNA) where: Base-Base interactions energy: -679.215 where: short stacking energy: -270.267 Base-Backbone interact. energy: 0.056 local terms energy: -299.787023 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -79.050 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1123.852152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.852152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.452152 (E_RNA) where: Base-Base interactions energy: -642.319 where: short stacking energy: -261.795 Base-Backbone interact. energy: 1.859 local terms energy: -297.992242 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -68.206 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1137.792509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.792509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.392509 (E_RNA) where: Base-Base interactions energy: -667.121 where: short stacking energy: -268.211 Base-Backbone interact. energy: 0.119 local terms energy: -285.389995 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1039.261203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.261203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.861203 (E_RNA) where: Base-Base interactions energy: -584.621 where: short stacking energy: -246.858 Base-Backbone interact. energy: 1.792 local terms energy: -271.032444 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1007.831136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.831136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.631136 (E_RNA) where: Base-Base interactions energy: -565.118 where: short stacking energy: -239.755 Base-Backbone interact. energy: -0.747 local terms energy: -254.765573 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -958.526611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.526611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.926611 (E_RNA) where: Base-Base interactions energy: -542.006 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.466 local terms energy: -232.455100 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -965.124767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.124767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.324767 (E_RNA) where: Base-Base interactions energy: -542.951 where: short stacking energy: -213.966 Base-Backbone interact. energy: 2.827 local terms energy: -243.201093 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -928.817450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.817450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.617450 (E_RNA) where: Base-Base interactions energy: -509.611 where: short stacking energy: -208.173 Base-Backbone interact. energy: 1.410 local terms energy: -233.416531 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -906.325393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.325393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.525393 (E_RNA) where: Base-Base interactions energy: -479.370 where: short stacking energy: -178.757 Base-Backbone interact. energy: -0.039 local terms energy: -245.116749 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -882.578771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.578771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.778771 (E_RNA) where: Base-Base interactions energy: -489.411 where: short stacking energy: -195.262 Base-Backbone interact. energy: -1.668 local terms energy: -218.699346 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1167.418124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.418124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.018124 (E_RNA) where: Base-Base interactions energy: -666.389 where: short stacking energy: -275.998 Base-Backbone interact. energy: 0.264 local terms energy: -315.893562 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -67.785 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -80.815 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1155.628607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.628607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.828607 (E_RNA) where: Base-Base interactions energy: -667.331 where: short stacking energy: -293.858 Base-Backbone interact. energy: -0.707 local terms energy: -305.791424 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -80.628 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1108.708819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.708819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.308819 (E_RNA) where: Base-Base interactions energy: -644.465 where: short stacking energy: -275.918 Base-Backbone interact. energy: -0.366 local terms energy: -278.478611 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -82.168 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1026.283021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.283021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.883021 (E_RNA) where: Base-Base interactions energy: -577.224 where: short stacking energy: -245.328 Base-Backbone interact. energy: -0.033 local terms energy: -263.626099 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1036.805616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.805616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.005616 (E_RNA) where: Base-Base interactions energy: -591.607 where: short stacking energy: -249.489 Base-Backbone interact. energy: 3.779 local terms energy: -267.177793 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -973.535766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.535766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.935766 (E_RNA) where: Base-Base interactions energy: -552.438 where: short stacking energy: -217.868 Base-Backbone interact. energy: -1.915 local terms energy: -235.582719 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -976.960566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.960566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.760566 (E_RNA) where: Base-Base interactions energy: -556.308 where: short stacking energy: -210.191 Base-Backbone interact. energy: 2.437 local terms energy: -235.889551 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -926.992950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.992950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.992950 (E_RNA) where: Base-Base interactions energy: -523.680 where: short stacking energy: -227.273 Base-Backbone interact. energy: -0.378 local terms energy: -222.934613 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -883.005764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.005764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.005764 (E_RNA) where: Base-Base interactions energy: -484.469 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.385 local terms energy: -218.151544 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -859.834491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.834491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.634491 (E_RNA) where: Base-Base interactions energy: -471.546 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.083 local terms energy: -201.006202 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1180.458959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.458959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.658959 (E_RNA) where: Base-Base interactions energy: -694.876 where: short stacking energy: -289.204 Base-Backbone interact. energy: 0.369 local terms energy: -304.152234 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1169.338553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.338553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.938553 (E_RNA) where: Base-Base interactions energy: -680.628 where: short stacking energy: -290.586 Base-Backbone interact. energy: 0.668 local terms energy: -303.978423 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -84.306 Dist. restrs. and SS energy: -185.400 (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: 238 Temperature: 1.000000 Total energy: -1105.683672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.683672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.283672 (E_RNA) where: Base-Base interactions energy: -630.387 where: short stacking energy: -270.374 Base-Backbone interact. energy: -0.538 local terms energy: -289.359262 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1027.508719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.508719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.108719 (E_RNA) where: Base-Base interactions energy: -565.158 where: short stacking energy: -237.368 Base-Backbone interact. energy: 0.680 local terms energy: -277.630659 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1033.694783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.694783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.094783 (E_RNA) where: Base-Base interactions energy: -581.523 where: short stacking energy: -251.550 Base-Backbone interact. energy: -0.399 local terms energy: -268.173604 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -989.966652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.966652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.166652 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.954 local terms energy: -265.362039 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -979.521234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.521234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.921234 (E_RNA) where: Base-Base interactions energy: -555.355 where: short stacking energy: -231.487 Base-Backbone interact. energy: 0.284 local terms energy: -240.850171 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -925.904513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.904513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.104513 (E_RNA) where: Base-Base interactions energy: -514.362 where: short stacking energy: -190.255 Base-Backbone interact. energy: -3.448 local terms energy: -226.294654 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -875.842792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.842792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.442792 (E_RNA) where: Base-Base interactions energy: -482.871 where: short stacking energy: -180.126 Base-Backbone interact. energy: 1.087 local terms energy: -208.658105 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -884.149075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.149075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.949075 (E_RNA) where: Base-Base interactions energy: -496.640 where: short stacking energy: -180.409 Base-Backbone interact. energy: -1.240 local terms energy: -199.068789 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1185.346220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.346220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.146220 (E_RNA) where: Base-Base interactions energy: -692.465 where: short stacking energy: -296.488 Base-Backbone interact. energy: 0.721 local terms energy: -306.402043 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -85.995 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1156.221333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.221333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.021333 (E_RNA) where: Base-Base interactions energy: -665.029 where: short stacking energy: -276.616 Base-Backbone interact. energy: 2.122 local terms energy: -306.114297 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -82.533 Dist. restrs. and SS energy: -187.200 (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: 239 Temperature: 1.000000 Total energy: -1084.133099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.133099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.933099 (E_RNA) where: Base-Base interactions energy: -621.854 where: short stacking energy: -251.490 Base-Backbone interact. energy: -0.680 local terms energy: -274.399712 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1042.112373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.112373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.912373 (E_RNA) where: Base-Base interactions energy: -582.302 where: short stacking energy: -246.184 Base-Backbone interact. energy: 4.778 local terms energy: -277.389224 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: -187.200 (S_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: 239 Temperature: 1.100000 Total energy: -1040.913801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.913801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.513801 (E_RNA) where: Base-Base interactions energy: -601.546 where: short stacking energy: -246.693 Base-Backbone interact. energy: -0.926 local terms energy: -253.042593 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: -185.400 (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: 239 Temperature: 1.150000 Total energy: -975.976942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.976942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.376942 (E_RNA) where: Base-Base interactions energy: -553.527 where: short stacking energy: -229.912 Base-Backbone interact. energy: 7.778 local terms energy: -246.628297 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -946.044276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.044276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.044276 (E_RNA) where: Base-Base interactions energy: -532.800 where: short stacking energy: -205.984 Base-Backbone interact. energy: -1.604 local terms energy: -231.640174 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -942.209820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.209820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.609820 (E_RNA) where: Base-Base interactions energy: -546.187 where: short stacking energy: -215.683 Base-Backbone interact. energy: 1.553 local terms energy: -213.975952 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -892.162034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.162034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.762034 (E_RNA) where: Base-Base interactions energy: -492.286 where: short stacking energy: -184.462 Base-Backbone interact. energy: 0.044 local terms energy: -214.519675 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -900.795719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.795719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.795719 (E_RNA) where: Base-Base interactions energy: -504.240 where: short stacking energy: -198.676 Base-Backbone interact. energy: 2.497 local terms energy: -219.052264 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1171.328947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.328947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.128947 (E_RNA) where: Base-Base interactions energy: -679.795 where: short stacking energy: -281.864 Base-Backbone interact. energy: -0.068 local terms energy: -304.266073 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1157.251815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.451815 (E_RNA) where: Base-Base interactions energy: -679.966 where: short stacking energy: -286.945 Base-Backbone interact. energy: 0.331 local terms energy: -295.817515 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -87.368 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1089.714805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.314805 (E_RNA) where: Base-Base interactions energy: -620.646 where: short stacking energy: -256.692 Base-Backbone interact. energy: -0.441 local terms energy: -283.227417 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1029.158300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.158300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.958300 (E_RNA) where: Base-Base interactions energy: -564.351 where: short stacking energy: -244.416 Base-Backbone interact. energy: 1.439 local terms energy: -279.046908 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: -187.200 (S_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: 240 Temperature: 1.100000 Total energy: -1053.964419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.964419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.764419 (E_RNA) where: Base-Base interactions energy: -610.571 where: short stacking energy: -243.540 Base-Backbone interact. energy: 0.686 local terms energy: -256.878588 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -993.241058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.241058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.641058 (E_RNA) where: Base-Base interactions energy: -564.665 where: short stacking energy: -216.913 Base-Backbone interact. energy: -2.035 local terms energy: -242.941381 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -965.953336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.953336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.553336 (E_RNA) where: Base-Base interactions energy: -540.477 where: short stacking energy: -214.341 Base-Backbone interact. energy: -0.548 local terms energy: -239.528758 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -56.709 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -919.992442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.992442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.192442 (E_RNA) where: Base-Base interactions energy: -520.625 where: short stacking energy: -193.529 Base-Backbone interact. energy: 0.581 local terms energy: -218.148439 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -906.145219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.145219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.345219 (E_RNA) where: Base-Base interactions energy: -510.248 where: short stacking energy: -193.020 Base-Backbone interact. energy: 0.034 local terms energy: -214.130821 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -870.898815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.898815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.298815 (E_RNA) where: Base-Base interactions energy: -473.421 where: short stacking energy: -193.520 Base-Backbone interact. energy: -1.140 local terms energy: -212.737643 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1164.827626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.827626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.627626 (E_RNA) where: Base-Base interactions energy: -687.748 where: short stacking energy: -288.310 Base-Backbone interact. energy: 5.150 local terms energy: -295.030428 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1145.856940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.856940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.256940 (E_RNA) where: Base-Base interactions energy: -677.069 where: short stacking energy: -287.186 Base-Backbone interact. energy: -0.557 local terms energy: -284.630882 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -80.305 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1105.486630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.486630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.886630 (E_RNA) where: Base-Base interactions energy: -625.256 where: short stacking energy: -253.479 Base-Backbone interact. energy: -0.492 local terms energy: -296.138396 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1066.525020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.525020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.725020 (E_RNA) where: Base-Base interactions energy: -607.284 where: short stacking energy: -257.298 Base-Backbone interact. energy: -0.354 local terms energy: -277.086990 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -63.422 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1059.084171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.084171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.684171 (E_RNA) where: Base-Base interactions energy: -608.312 where: short stacking energy: -237.517 Base-Backbone interact. energy: -1.299 local terms energy: -264.073333 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: -185.400 (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: 241 Temperature: 1.150000 Total energy: -1000.349700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.349700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.749700 (E_RNA) where: Base-Base interactions energy: -558.211 where: short stacking energy: -237.792 Base-Backbone interact. energy: -0.713 local terms energy: -257.825967 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -948.637690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.637690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.637690 (E_RNA) where: Base-Base interactions energy: -547.075 where: short stacking energy: -220.407 Base-Backbone interact. energy: 2.902 local terms energy: -224.464170 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -944.850864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.850864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.650864 (E_RNA) where: Base-Base interactions energy: -522.243 where: short stacking energy: -197.787 Base-Backbone interact. energy: -0.773 local terms energy: -234.634854 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -897.486158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.486158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.086158 (E_RNA) where: Base-Base interactions energy: -497.511 where: short stacking energy: -189.002 Base-Backbone interact. energy: -0.588 local terms energy: -213.986992 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: -185.400 (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: 241 Temperature: 1.350000 Total energy: -861.713051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.713051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.513051 (E_RNA) where: Base-Base interactions energy: -462.417 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.460 local terms energy: -220.635361 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1175.296694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.296694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.296694 (E_RNA) where: Base-Base interactions energy: -696.550 where: short stacking energy: -288.730 Base-Backbone interact. energy: -1.779 local terms energy: -296.967312 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1129.211640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.211640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.611640 (E_RNA) where: Base-Base interactions energy: -654.520 where: short stacking energy: -263.952 Base-Backbone interact. energy: -1.481 local terms energy: -289.611051 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1108.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.044908 (E_RNA) where: Base-Base interactions energy: -630.577 where: short stacking energy: -270.505 Base-Backbone interact. energy: -2.749 local terms energy: -287.719133 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -81.586 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1044.451410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.451410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.651410 (E_RNA) where: Base-Base interactions energy: -576.713 where: short stacking energy: -231.810 Base-Backbone interact. energy: 0.361 local terms energy: -286.299730 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -78.739 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1051.006911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.006911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.606911 (E_RNA) where: Base-Base interactions energy: -617.156 where: short stacking energy: -246.994 Base-Backbone interact. energy: 1.441 local terms energy: -249.892205 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: -185.400 (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: 242 Temperature: 1.150000 Total energy: -1010.026473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.026473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.426473 (E_RNA) where: Base-Base interactions energy: -568.334 where: short stacking energy: -233.957 Base-Backbone interact. energy: 1.717 local terms energy: -259.808864 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -978.077488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.077488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.477488 (E_RNA) where: Base-Base interactions energy: -552.632 where: short stacking energy: -217.351 Base-Backbone interact. energy: -1.119 local terms energy: -240.726921 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -939.908213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.908213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.708213 (E_RNA) where: Base-Base interactions energy: -511.132 where: short stacking energy: -208.340 Base-Backbone interact. energy: 1.692 local terms energy: -243.268300 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -897.737020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.737020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.537020 (E_RNA) where: Base-Base interactions energy: -489.158 where: short stacking energy: -188.198 Base-Backbone interact. energy: 1.091 local terms energy: -231.470154 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -888.870911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.870911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.270911 (E_RNA) where: Base-Base interactions energy: -488.939 where: short stacking energy: -185.942 Base-Backbone interact. energy: -1.885 local terms energy: -223.446972 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1175.648844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.648844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.848844 (E_RNA) where: Base-Base interactions energy: -698.451 where: short stacking energy: -295.287 Base-Backbone interact. energy: 0.176 local terms energy: -295.573454 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -82.413 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1146.018217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.018217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.818217 (E_RNA) where: Base-Base interactions energy: -661.629 where: short stacking energy: -287.784 Base-Backbone interact. energy: -1.198 local terms energy: -295.991275 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: -187.200 (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: 243 Temperature: 1.000000 Total energy: -1101.005717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.005717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.205717 (E_RNA) where: Base-Base interactions energy: -629.325 where: short stacking energy: -263.402 Base-Backbone interact. energy: -0.190 local terms energy: -289.690366 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1083.776417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.776417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.376417 (E_RNA) where: Base-Base interactions energy: -617.708 where: short stacking energy: -251.930 Base-Backbone interact. energy: 0.923 local terms energy: -281.591357 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1029.964742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.964742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.564742 (E_RNA) where: Base-Base interactions energy: -575.848 where: short stacking energy: -236.839 Base-Backbone interact. energy: -0.394 local terms energy: -277.323411 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -176.400 (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: 243 Temperature: 1.150000 Total energy: -995.811082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.811082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.011082 (E_RNA) where: Base-Base interactions energy: -569.768 where: short stacking energy: -247.183 Base-Backbone interact. energy: -0.013 local terms energy: -244.230482 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -966.741766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.741766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.341766 (E_RNA) where: Base-Base interactions energy: -536.279 where: short stacking energy: -215.295 Base-Backbone interact. energy: -0.365 local terms energy: -244.697614 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -892.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.902992 (E_RNA) where: Base-Base interactions energy: -489.030 where: short stacking energy: -188.175 Base-Backbone interact. energy: -2.283 local terms energy: -226.590554 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -901.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.910842 (E_RNA) where: Base-Base interactions energy: -511.674 where: short stacking energy: -204.014 Base-Backbone interact. energy: -0.663 local terms energy: -205.573383 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: -183.600 (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: 243 Temperature: 1.350000 Total energy: -870.602032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.602032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.802032 (E_RNA) where: Base-Base interactions energy: -485.497 where: short stacking energy: -177.149 Base-Backbone interact. energy: -1.860 local terms energy: -201.444402 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1179.363848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.363848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.963848 (E_RNA) where: Base-Base interactions energy: -679.078 where: short stacking energy: -284.335 Base-Backbone interact. energy: 3.467 local terms energy: -318.353531 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -82.339 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1145.096999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.096999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.696999 (E_RNA) where: Base-Base interactions energy: -674.685 where: short stacking energy: -287.170 Base-Backbone interact. energy: -0.866 local terms energy: -284.145665 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1125.499328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.499328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.699328 (E_RNA) where: Base-Base interactions energy: -658.782 where: short stacking energy: -288.384 Base-Backbone interact. energy: -0.224 local terms energy: -284.693181 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -81.879 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1085.497508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.497508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.497508 (E_RNA) where: Base-Base interactions energy: -615.581 where: short stacking energy: -250.702 Base-Backbone interact. energy: -0.493 local terms energy: -289.423684 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1035.842521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.842521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.042521 (E_RNA) where: Base-Base interactions energy: -582.942 where: short stacking energy: -242.849 Base-Backbone interact. energy: -0.893 local terms energy: -270.207806 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -997.952771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.952771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.152771 (E_RNA) where: Base-Base interactions energy: -568.421 where: short stacking energy: -228.664 Base-Backbone interact. energy: -1.763 local terms energy: -245.968167 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -925.157865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.157865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.757865 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -199.311 Base-Backbone interact. energy: 0.902 local terms energy: -246.319474 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -943.804258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.804258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.404258 (E_RNA) where: Base-Base interactions energy: -522.368 where: short stacking energy: -197.640 Base-Backbone interact. energy: 6.984 local terms energy: -252.020876 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -894.174806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.174806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.774806 (E_RNA) where: Base-Base interactions energy: -506.880 where: short stacking energy: -192.754 Base-Backbone interact. energy: -0.723 local terms energy: -210.172090 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -890.903440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.903440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.103440 (E_RNA) where: Base-Base interactions energy: -504.905 where: short stacking energy: -198.622 Base-Backbone interact. energy: -0.772 local terms energy: -203.426615 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1176.399187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.399187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.199187 (E_RNA) where: Base-Base interactions energy: -708.654 where: short stacking energy: -291.544 Base-Backbone interact. energy: 2.039 local terms energy: -282.583998 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -81.883 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1135.907683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.907683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.507683 (E_RNA) where: Base-Base interactions energy: -658.322 where: short stacking energy: -272.173 Base-Backbone interact. energy: 3.455 local terms energy: -295.640043 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1120.588771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.588771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.188771 (E_RNA) where: Base-Base interactions energy: -653.307 where: short stacking energy: -256.121 Base-Backbone interact. energy: 1.049 local terms energy: -282.930551 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1071.851883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.851883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.251883 (E_RNA) where: Base-Base interactions energy: -602.611 where: short stacking energy: -251.983 Base-Backbone interact. energy: -1.187 local terms energy: -284.453717 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1067.382294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.382294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.582294 (E_RNA) where: Base-Base interactions energy: -602.674 where: short stacking energy: -250.512 Base-Backbone interact. energy: 1.831 local terms energy: -284.739359 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -998.085412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.085412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.085412 (E_RNA) where: Base-Base interactions energy: -568.195 where: short stacking energy: -237.941 Base-Backbone interact. energy: 0.449 local terms energy: -250.339613 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -943.013176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.013176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.413176 (E_RNA) where: Base-Base interactions energy: -524.983 where: short stacking energy: -211.107 Base-Backbone interact. energy: -1.234 local terms energy: -233.195659 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -903.353651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.353651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.353651 (E_RNA) where: Base-Base interactions energy: -496.296 where: short stacking energy: -183.263 Base-Backbone interact. energy: -1.674 local terms energy: -225.384191 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -904.568832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.568832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768832 (E_RNA) where: Base-Base interactions energy: -506.519 where: short stacking energy: -203.299 Base-Backbone interact. energy: 2.727 local terms energy: -218.977744 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -840.925859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.925859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925859 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -157.285 Base-Backbone interact. energy: -2.752 local terms energy: -209.072733 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1175.804240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.804240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.604240 (E_RNA) where: Base-Base interactions energy: -706.518 where: short stacking energy: -283.451 Base-Backbone interact. energy: 2.376 local terms energy: -284.461729 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1144.242094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.242094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.842094 (E_RNA) where: Base-Base interactions energy: -665.821 where: short stacking energy: -273.951 Base-Backbone interact. energy: -0.694 local terms energy: -292.327659 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -65.012 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1112.352506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.352506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.152506 (E_RNA) where: Base-Base interactions energy: -629.888 where: short stacking energy: -254.186 Base-Backbone interact. energy: -1.288 local terms energy: -293.976825 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1072.799061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.799061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.199061 (E_RNA) where: Base-Base interactions energy: -618.471 where: short stacking energy: -261.833 Base-Backbone interact. energy: 1.091 local terms energy: -271.819317 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1060.873461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.873461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.273461 (E_RNA) where: Base-Base interactions energy: -608.035 where: short stacking energy: -258.077 Base-Backbone interact. energy: 0.330 local terms energy: -269.568879 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -975.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.336861 (E_RNA) where: Base-Base interactions energy: -545.491 where: short stacking energy: -224.527 Base-Backbone interact. energy: -0.781 local terms energy: -244.064776 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -922.152579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.152579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.952579 (E_RNA) where: Base-Base interactions energy: -512.977 where: short stacking energy: -184.036 Base-Backbone interact. energy: -2.576 local terms energy: -219.399070 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -922.924472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.924472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.324472 (E_RNA) where: Base-Base interactions energy: -524.591 where: short stacking energy: -191.380 Base-Backbone interact. energy: -1.573 local terms energy: -213.160478 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -866.025010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.025010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.025010 (E_RNA) where: Base-Base interactions energy: -482.731 where: short stacking energy: -187.767 Base-Backbone interact. energy: -1.886 local terms energy: -210.408207 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -891.964965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.964965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.564965 (E_RNA) where: Base-Base interactions energy: -505.632 where: short stacking energy: -192.726 Base-Backbone interact. energy: 8.402 local terms energy: -209.335553 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1177.609828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.609828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.209828 (E_RNA) where: Base-Base interactions energy: -697.453 where: short stacking energy: -287.474 Base-Backbone interact. energy: -1.776 local terms energy: -292.981159 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1135.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.083686 (E_RNA) where: Base-Base interactions energy: -669.129 where: short stacking energy: -268.095 Base-Backbone interact. energy: -0.104 local terms energy: -280.850057 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1117.575950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.575950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.975950 (E_RNA) where: Base-Base interactions energy: -645.564 where: short stacking energy: -268.944 Base-Backbone interact. energy: -0.834 local terms energy: -287.577866 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1086.083671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.083671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.483671 (E_RNA) where: Base-Base interactions energy: -628.395 where: short stacking energy: -268.261 Base-Backbone interact. energy: -0.739 local terms energy: -273.349048 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1071.954905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.954905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.554905 (E_RNA) where: Base-Base interactions energy: -593.968 where: short stacking energy: -248.723 Base-Backbone interact. energy: -0.467 local terms energy: -292.119804 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -79.992 Dist. restrs. and SS energy: -185.400 (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: 247 Temperature: 1.150000 Total energy: -991.020293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.020293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.820293 (E_RNA) where: Base-Base interactions energy: -545.754 where: short stacking energy: -224.700 Base-Backbone interact. energy: 0.786 local terms energy: -258.851936 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -930.450956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.450956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.050956 (E_RNA) where: Base-Base interactions energy: -528.039 where: short stacking energy: -197.152 Base-Backbone interact. energy: 0.249 local terms energy: -217.261307 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -864.906332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.306332 (E_RNA) where: Base-Base interactions energy: -478.172 where: short stacking energy: -190.662 Base-Backbone interact. energy: 0.757 local terms energy: -212.890695 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -916.001344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.001344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.401344 (E_RNA) where: Base-Base interactions energy: -497.539 where: short stacking energy: -191.390 Base-Backbone interact. energy: 2.140 local terms energy: -237.002568 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -878.869553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.869553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.869553 (E_RNA) where: Base-Base interactions energy: -491.153 where: short stacking energy: -182.133 Base-Backbone interact. energy: 1.024 local terms energy: -217.741270 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1177.633810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.633810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.433810 (E_RNA) where: Base-Base interactions energy: -707.674 where: short stacking energy: -277.226 Base-Backbone interact. energy: 3.203 local terms energy: -285.962447 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1130.289784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.289784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.689784 (E_RNA) where: Base-Base interactions energy: -658.237 where: short stacking energy: -269.475 Base-Backbone interact. energy: -0.541 local terms energy: -287.912264 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1104.505786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.505786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.305786 (E_RNA) where: Base-Base interactions energy: -627.256 where: short stacking energy: -258.667 Base-Backbone interact. energy: -0.051 local terms energy: -289.998992 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1100.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.728626 (E_RNA) where: Base-Base interactions energy: -624.815 where: short stacking energy: -265.594 Base-Backbone interact. energy: -1.830 local terms energy: -287.083956 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1071.512597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.512597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.112597 (E_RNA) where: Base-Base interactions energy: -606.796 where: short stacking energy: -258.828 Base-Backbone interact. energy: 0.434 local terms energy: -279.750729 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: -185.400 (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: 248 Temperature: 1.150000 Total energy: -950.636849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.036849 (E_RNA) where: Base-Base interactions energy: -524.989 where: short stacking energy: -225.107 Base-Backbone interact. energy: 4.935 local terms energy: -246.983335 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -951.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.855757 (E_RNA) where: Base-Base interactions energy: -545.243 where: short stacking energy: -209.058 Base-Backbone interact. energy: -0.017 local terms energy: -220.596171 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -872.049280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.049280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.449280 (E_RNA) where: Base-Base interactions energy: -470.524 where: short stacking energy: -176.431 Base-Backbone interact. energy: -1.075 local terms energy: -216.850353 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -892.361459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.361459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.361459 (E_RNA) where: Base-Base interactions energy: -464.754 where: short stacking energy: -169.872 Base-Backbone interact. energy: 0.980 local terms energy: -248.587272 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -889.427115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.427115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.427115 (E_RNA) where: Base-Base interactions energy: -504.219 where: short stacking energy: -191.257 Base-Backbone interact. energy: -1.594 local terms energy: -203.614860 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1171.869898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.869898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.469898 (E_RNA) where: Base-Base interactions energy: -695.160 where: short stacking energy: -280.083 Base-Backbone interact. energy: 1.655 local terms energy: -292.964692 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1135.006497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.006497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.606497 (E_RNA) where: Base-Base interactions energy: -668.060 where: short stacking energy: -264.944 Base-Backbone interact. energy: 0.532 local terms energy: -282.078353 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1100.091028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.091028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.491028 (E_RNA) where: Base-Base interactions energy: -637.100 where: short stacking energy: -275.416 Base-Backbone interact. energy: -0.904 local terms energy: -278.486851 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -74.093 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1080.131190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.131190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.731190 (E_RNA) where: Base-Base interactions energy: -637.090 where: short stacking energy: -254.689 Base-Backbone interact. energy: 0.019 local terms energy: -257.660855 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: -185.400 (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: 249 Temperature: 1.100000 Total energy: -1066.078372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.078372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.678372 (E_RNA) where: Base-Base interactions energy: -627.213 where: short stacking energy: -266.576 Base-Backbone interact. energy: 2.631 local terms energy: -256.096852 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: -185.400 (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: 249 Temperature: 1.150000 Total energy: -969.809810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.809810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.409810 (E_RNA) where: Base-Base interactions energy: -533.406 where: short stacking energy: -211.741 Base-Backbone interact. energy: 0.363 local terms energy: -251.366597 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -934.787491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.787491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.387491 (E_RNA) where: Base-Base interactions energy: -524.124 where: short stacking energy: -202.146 Base-Backbone interact. energy: 0.124 local terms energy: -225.387406 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -914.908551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.908551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.108551 (E_RNA) where: Base-Base interactions energy: -513.074 where: short stacking energy: -206.522 Base-Backbone interact. energy: -1.870 local terms energy: -218.164958 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -882.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.052934 (E_RNA) where: Base-Base interactions energy: -491.985 where: short stacking energy: -203.989 Base-Backbone interact. energy: 0.842 local terms energy: -219.910346 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -901.144138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.144138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.144138 (E_RNA) where: Base-Base interactions energy: -488.166 where: short stacking energy: -193.879 Base-Backbone interact. energy: 0.230 local terms energy: -233.208251 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1176.517814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.517814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.117814 (E_RNA) where: Base-Base interactions energy: -687.343 where: short stacking energy: -278.691 Base-Backbone interact. energy: 2.984 local terms energy: -306.758654 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1146.641619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.641619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.041619 (E_RNA) where: Base-Base interactions energy: -666.427 where: short stacking energy: -276.065 Base-Backbone interact. energy: -0.907 local terms energy: -295.707104 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1098.874140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.874140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.674140 (E_RNA) where: Base-Base interactions energy: -640.696 where: short stacking energy: -269.047 Base-Backbone interact. energy: 0.144 local terms energy: -271.121969 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1081.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.764457 (E_RNA) where: Base-Base interactions energy: -619.531 where: short stacking energy: -260.153 Base-Backbone interact. energy: 2.159 local terms energy: -277.392341 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: -187.200 (S_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: 250 Temperature: 1.100000 Total energy: -1079.317296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.317296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.517296 (E_RNA) where: Base-Base interactions energy: -627.797 where: short stacking energy: -263.629 Base-Backbone interact. energy: -0.942 local terms energy: -268.777618 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -78.356 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -981.111231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.111231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.111231 (E_RNA) where: Base-Base interactions energy: -540.966 where: short stacking energy: -214.702 Base-Backbone interact. energy: -0.432 local terms energy: -259.713731 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -953.805899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.805899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.005899 (E_RNA) where: Base-Base interactions energy: -530.587 where: short stacking energy: -205.662 Base-Backbone interact. energy: 1.039 local terms energy: -242.457395 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -937.634371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.634371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.234371 (E_RNA) where: Base-Base interactions energy: -505.865 where: short stacking energy: -208.498 Base-Backbone interact. energy: -0.019 local terms energy: -246.349911 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -897.706125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.706125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.906125 (E_RNA) where: Base-Base interactions energy: -493.641 where: short stacking energy: -191.792 Base-Backbone interact. energy: 1.201 local terms energy: -223.465649 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -889.273656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.273656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.873656 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -187.314 Base-Backbone interact. energy: 0.334 local terms energy: -226.264390 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1177.421581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.421581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.621581 (E_RNA) where: Base-Base interactions energy: -691.900 where: short stacking energy: -277.061 Base-Backbone interact. energy: -0.717 local terms energy: -303.004662 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -82.622 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1156.544905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.544905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.144905 (E_RNA) where: Base-Base interactions energy: -670.353 where: short stacking energy: -276.634 Base-Backbone interact. energy: -0.197 local terms energy: -300.594632 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1101.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.221686 (E_RNA) where: Base-Base interactions energy: -630.945 where: short stacking energy: -267.908 Base-Backbone interact. energy: -0.570 local terms energy: -282.706682 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -71.166 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1090.037284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.037284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.837284 (E_RNA) where: Base-Base interactions energy: -624.070 where: short stacking energy: -244.257 Base-Backbone interact. energy: 0.383 local terms energy: -279.150005 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1057.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.667115 (E_RNA) where: Base-Base interactions energy: -592.856 where: short stacking energy: -241.002 Base-Backbone interact. energy: -0.098 local terms energy: -278.712962 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: -185.400 (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: 251 Temperature: 1.150000 Total energy: -997.535348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.535348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.935348 (E_RNA) where: Base-Base interactions energy: -561.430 where: short stacking energy: -230.118 Base-Backbone interact. energy: 1.979 local terms energy: -254.484720 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -946.263311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.263311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.263311 (E_RNA) where: Base-Base interactions energy: -514.673 where: short stacking energy: -208.137 Base-Backbone interact. energy: -0.568 local terms energy: -251.022222 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -944.927331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.927331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.327331 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -197.465 Base-Backbone interact. energy: -2.091 local terms energy: -236.784673 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -890.987406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.987406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.187406 (E_RNA) where: Base-Base interactions energy: -492.504 where: short stacking energy: -190.742 Base-Backbone interact. energy: -0.467 local terms energy: -216.215860 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -870.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.486951 (E_RNA) where: Base-Base interactions energy: -479.017 where: short stacking energy: -185.881 Base-Backbone interact. energy: -1.359 local terms energy: -206.111438 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1175.673279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.673279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.473279 (E_RNA) where: Base-Base interactions energy: -677.903 where: short stacking energy: -289.169 Base-Backbone interact. energy: -1.956 local terms energy: -308.614680 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -67.454 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -83.168 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1149.807761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.807761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.207761 (E_RNA) where: Base-Base interactions energy: -672.294 where: short stacking energy: -283.972 Base-Backbone interact. energy: 1.522 local terms energy: -295.435228 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -79.220 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1082.256152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.256152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.856152 (E_RNA) where: Base-Base interactions energy: -618.916 where: short stacking energy: -262.036 Base-Backbone interact. energy: -1.268 local terms energy: -276.671641 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1090.690964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.690964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.490964 (E_RNA) where: Base-Base interactions energy: -625.633 where: short stacking energy: -257.535 Base-Backbone interact. energy: 0.825 local terms energy: -278.682998 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1050.316199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.316199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.916199 (E_RNA) where: Base-Base interactions energy: -591.865 where: short stacking energy: -253.232 Base-Backbone interact. energy: -0.796 local terms energy: -272.255667 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1033.078197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.078197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.478197 (E_RNA) where: Base-Base interactions energy: -590.834 where: short stacking energy: -252.985 Base-Backbone interact. energy: 1.210 local terms energy: -259.854080 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -947.263108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.263108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.463108 (E_RNA) where: Base-Base interactions energy: -530.619 where: short stacking energy: -227.307 Base-Backbone interact. energy: 0.791 local terms energy: -235.635031 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -921.193842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.193842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.393842 (E_RNA) where: Base-Base interactions energy: -509.222 where: short stacking energy: -203.989 Base-Backbone interact. energy: -1.002 local terms energy: -229.169984 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -900.145912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.145912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.545912 (E_RNA) where: Base-Base interactions energy: -505.406 where: short stacking energy: -204.814 Base-Backbone interact. energy: 8.090 local terms energy: -219.230257 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -879.469222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.469222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.869222 (E_RNA) where: Base-Base interactions energy: -498.449 where: short stacking energy: -177.305 Base-Backbone interact. energy: -0.200 local terms energy: -197.220923 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1177.532436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.532436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.932436 (E_RNA) where: Base-Base interactions energy: -690.673 where: short stacking energy: -291.550 Base-Backbone interact. energy: 2.034 local terms energy: -305.293607 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -80.980 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1148.574271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.174271 (E_RNA) where: Base-Base interactions energy: -670.684 where: short stacking energy: -284.520 Base-Backbone interact. energy: -0.796 local terms energy: -291.693959 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1100.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.760142 (E_RNA) where: Base-Base interactions energy: -646.099 where: short stacking energy: -274.126 Base-Backbone interact. energy: 0.179 local terms energy: -270.840042 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: -183.600 (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: 253 Temperature: 1.050000 Total energy: -1111.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.322485 (E_RNA) where: Base-Base interactions energy: -634.666 where: short stacking energy: -258.726 Base-Backbone interact. energy: 2.537 local terms energy: -294.193575 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1028.636490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.636490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.636490 (E_RNA) where: Base-Base interactions energy: -582.559 where: short stacking energy: -233.496 Base-Backbone interact. energy: -0.652 local terms energy: -265.425285 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1035.435954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.435954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.235954 (E_RNA) where: Base-Base interactions energy: -593.984 where: short stacking energy: -228.622 Base-Backbone interact. energy: 0.438 local terms energy: -254.690027 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -974.123361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.123361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.923361 (E_RNA) where: Base-Base interactions energy: -561.369 where: short stacking energy: -208.386 Base-Backbone interact. energy: -0.620 local terms energy: -233.934536 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -912.255816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.255816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.055816 (E_RNA) where: Base-Base interactions energy: -508.939 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.202 local terms energy: -224.915026 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -881.442773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.442773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.442773 (E_RNA) where: Base-Base interactions energy: -496.658 where: short stacking energy: -195.619 Base-Backbone interact. energy: 1.548 local terms energy: -206.332238 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -857.676456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.676456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.676456 (E_RNA) where: Base-Base interactions energy: -463.016 where: short stacking energy: -177.152 Base-Backbone interact. energy: 3.623 local terms energy: -227.282938 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1186.072611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.072611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.872611 (E_RNA) where: Base-Base interactions energy: -689.368 where: short stacking energy: -288.559 Base-Backbone interact. energy: -0.613 local terms energy: -308.891661 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1148.104649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.104649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.904649 (E_RNA) where: Base-Base interactions energy: -677.715 where: short stacking energy: -271.215 Base-Backbone interact. energy: -0.724 local terms energy: -282.465758 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -79.905 Dist. restrs. and SS energy: -187.200 (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: 254 Temperature: 1.000000 Total energy: -1107.133852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.133852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.333852 (E_RNA) where: Base-Base interactions energy: -631.294 where: short stacking energy: -271.104 Base-Backbone interact. energy: -0.290 local terms energy: -293.749714 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1056.437421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.437421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.037421 (E_RNA) where: Base-Base interactions energy: -602.537 where: short stacking energy: -242.120 Base-Backbone interact. energy: -0.796 local terms energy: -267.704215 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1011.688863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.688863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.488863 (E_RNA) where: Base-Base interactions energy: -567.459 where: short stacking energy: -236.615 Base-Backbone interact. energy: -1.283 local terms energy: -255.746969 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1013.670348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.670348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.070348 (E_RNA) where: Base-Base interactions energy: -568.854 where: short stacking energy: -228.750 Base-Backbone interact. energy: -1.770 local terms energy: -259.447132 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -975.088264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.088264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.288264 (E_RNA) where: Base-Base interactions energy: -560.366 where: short stacking energy: -222.026 Base-Backbone interact. energy: -1.708 local terms energy: -231.214693 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -910.097687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.097687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.097687 (E_RNA) where: Base-Base interactions energy: -497.016 where: short stacking energy: -184.371 Base-Backbone interact. energy: 0.858 local terms energy: -233.939662 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -896.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.767626 (E_RNA) where: Base-Base interactions energy: -509.937 where: short stacking energy: -194.725 Base-Backbone interact. energy: -2.288 local terms energy: -198.542646 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -899.404321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.404321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.604321 (E_RNA) where: Base-Base interactions energy: -500.640 where: short stacking energy: -201.561 Base-Backbone interact. energy: -1.601 local terms energy: -215.363091 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1178.999001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.999001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.599001 (E_RNA) where: Base-Base interactions energy: -693.404 where: short stacking energy: -282.260 Base-Backbone interact. energy: -0.762 local terms energy: -299.433109 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1140.536594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.536594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.736594 (E_RNA) where: Base-Base interactions energy: -661.646 where: short stacking energy: -260.303 Base-Backbone interact. energy: -2.046 local terms energy: -295.045014 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -73.201 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1115.383119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.383119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.183119 (E_RNA) where: Base-Base interactions energy: -628.976 where: short stacking energy: -283.686 Base-Backbone interact. energy: 0.450 local terms energy: -299.657115 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: -187.200 (S_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: 255 Temperature: 1.050000 Total energy: -1060.743557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.743557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.543557 (E_RNA) where: Base-Base interactions energy: -610.051 where: short stacking energy: -252.765 Base-Backbone interact. energy: 0.955 local terms energy: -264.447891 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1011.683836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.683836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.083836 (E_RNA) where: Base-Base interactions energy: -561.851 where: short stacking energy: -231.599 Base-Backbone interact. energy: -0.826 local terms energy: -265.406497 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -995.311493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.311493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.111493 (E_RNA) where: Base-Base interactions energy: -565.061 where: short stacking energy: -228.196 Base-Backbone interact. energy: -0.713 local terms energy: -242.337996 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -997.614277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.614277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.014277 (E_RNA) where: Base-Base interactions energy: -568.272 where: short stacking energy: -213.440 Base-Backbone interact. energy: 0.557 local terms energy: -246.299418 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -920.444058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.444058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.044058 (E_RNA) where: Base-Base interactions energy: -524.751 where: short stacking energy: -199.399 Base-Backbone interact. energy: -1.531 local terms energy: -217.762441 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -898.169903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.169903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.969903 (E_RNA) where: Base-Base interactions energy: -491.208 where: short stacking energy: -187.875 Base-Backbone interact. energy: 3.975 local terms energy: -223.737179 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -874.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.866387 (E_RNA) where: Base-Base interactions energy: -483.015 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.847 local terms energy: -203.004016 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1188.299146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.299146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.899146 (E_RNA) where: Base-Base interactions energy: -708.125 where: short stacking energy: -289.213 Base-Backbone interact. energy: -0.747 local terms energy: -294.026970 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1138.731691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.731691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.931691 (E_RNA) where: Base-Base interactions energy: -668.119 where: short stacking energy: -279.356 Base-Backbone interact. energy: -0.431 local terms energy: -288.381043 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1068.136643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.136643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.536643 (E_RNA) where: Base-Base interactions energy: -609.443 where: short stacking energy: -260.602 Base-Backbone interact. energy: -0.172 local terms energy: -274.921330 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: -183.600 (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: 256 Temperature: 1.050000 Total energy: -1084.291434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.291434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.091434 (E_RNA) where: Base-Base interactions energy: -628.427 where: short stacking energy: -261.337 Base-Backbone interact. energy: -0.237 local terms energy: -268.427504 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1021.843801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.843801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.643801 (E_RNA) where: Base-Base interactions energy: -587.408 where: short stacking energy: -234.013 Base-Backbone interact. energy: -0.061 local terms energy: -247.174927 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1002.873649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.873649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.673649 (E_RNA) where: Base-Base interactions energy: -574.073 where: short stacking energy: -227.938 Base-Backbone interact. energy: -0.666 local terms energy: -240.934279 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -938.015865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.015865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.415865 (E_RNA) where: Base-Base interactions energy: -529.300 where: short stacking energy: -210.037 Base-Backbone interact. energy: 2.907 local terms energy: -228.023162 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -943.476492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.476492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.676492 (E_RNA) where: Base-Base interactions energy: -530.570 where: short stacking energy: -212.451 Base-Backbone interact. energy: 4.374 local terms energy: -235.480250 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -904.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.237075 (E_RNA) where: Base-Base interactions energy: -508.386 where: short stacking energy: -195.851 Base-Backbone interact. energy: -1.225 local terms energy: -212.625974 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -909.309400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.309400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.109400 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -202.066 Base-Backbone interact. energy: -0.331 local terms energy: -212.705346 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1171.248440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.248440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.848440 (E_RNA) where: Base-Base interactions energy: -696.052 where: short stacking energy: -274.969 Base-Backbone interact. energy: -0.817 local terms energy: -288.979329 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -78.186 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1154.857966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.857966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.457966 (E_RNA) where: Base-Base interactions energy: -664.881 where: short stacking energy: -280.139 Base-Backbone interact. energy: 0.643 local terms energy: -305.219164 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1065.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.508092 (E_RNA) where: Base-Base interactions energy: -609.863 where: short stacking energy: -251.416 Base-Backbone interact. energy: -0.557 local terms energy: -268.087978 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: -187.200 (S_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: 257 Temperature: 1.050000 Total energy: -1073.780340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.780340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.180340 (E_RNA) where: Base-Base interactions energy: -604.902 where: short stacking energy: -265.651 Base-Backbone interact. energy: -0.182 local terms energy: -285.096004 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1039.704920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.704920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.304920 (E_RNA) where: Base-Base interactions energy: -599.635 where: short stacking energy: -247.177 Base-Backbone interact. energy: 3.677 local terms energy: -258.346463 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1032.680161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.680161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.880161 (E_RNA) where: Base-Base interactions energy: -583.544 where: short stacking energy: -231.726 Base-Backbone interact. energy: -0.986 local terms energy: -266.350700 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -940.072840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.072840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.472840 (E_RNA) where: Base-Base interactions energy: -507.412 where: short stacking energy: -190.997 Base-Backbone interact. energy: -2.268 local terms energy: -246.792906 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -910.312344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.312344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.312344 (E_RNA) where: Base-Base interactions energy: -521.486 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.514 local terms energy: -208.311694 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -889.559102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.559102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.959102 (E_RNA) where: Base-Base interactions energy: -488.409 where: short stacking energy: -175.037 Base-Backbone interact. energy: -1.560 local terms energy: -224.990741 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: -174.600 (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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -885.494998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.494998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.894998 (E_RNA) where: Base-Base interactions energy: -487.109 where: short stacking energy: -183.086 Base-Backbone interact. energy: 4.329 local terms energy: -219.114748 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1155.543677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.543677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.343677 (E_RNA) where: Base-Base interactions energy: -685.567 where: short stacking energy: -269.610 Base-Backbone interact. energy: -0.985 local terms energy: -281.790713 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1134.144112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.144112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.344112 (E_RNA) where: Base-Base interactions energy: -668.276 where: short stacking energy: -280.121 Base-Backbone interact. energy: -1.669 local terms energy: -282.398670 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1125.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.356402 (E_RNA) where: Base-Base interactions energy: -640.282 where: short stacking energy: -271.314 Base-Backbone interact. energy: -0.771 local terms energy: -301.303280 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -76.756 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1055.742257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.742257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.142257 (E_RNA) where: Base-Base interactions energy: -604.607 where: short stacking energy: -265.460 Base-Backbone interact. energy: -0.191 local terms energy: -267.344248 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1041.790026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.790026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.390026 (E_RNA) where: Base-Base interactions energy: -582.604 where: short stacking energy: -244.938 Base-Backbone interact. energy: -1.416 local terms energy: -272.370183 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1002.769314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.769314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.369314 (E_RNA) where: Base-Base interactions energy: -560.958 where: short stacking energy: -218.962 Base-Backbone interact. energy: -0.585 local terms energy: -255.826459 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -955.043104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.043104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.843104 (E_RNA) where: Base-Base interactions energy: -546.711 where: short stacking energy: -197.731 Base-Backbone interact. energy: -1.455 local terms energy: -219.676840 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -928.047329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.047329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.447329 (E_RNA) where: Base-Base interactions energy: -500.023 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.882 local terms energy: -243.542442 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -897.659127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.659127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059127 (E_RNA) where: Base-Base interactions energy: -509.433 where: short stacking energy: -193.177 Base-Backbone interact. energy: 0.178 local terms energy: -204.804126 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -896.309109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.309109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.109109 (E_RNA) where: Base-Base interactions energy: -512.339 where: short stacking energy: -205.255 Base-Backbone interact. energy: -0.753 local terms energy: -205.016870 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1178.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.463300 (E_RNA) where: Base-Base interactions energy: -685.035 where: short stacking energy: -282.066 Base-Backbone interact. energy: 3.243 local terms energy: -309.671579 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -86.883 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1136.178503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.178503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.778503 (E_RNA) where: Base-Base interactions energy: -664.401 where: short stacking energy: -291.374 Base-Backbone interact. energy: 1.500 local terms energy: -287.878176 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -77.211 Dist. restrs. and SS energy: -185.400 (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: 259 Temperature: 1.000000 Total energy: -1108.798420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.798420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.598420 (E_RNA) where: Base-Base interactions energy: -634.914 where: short stacking energy: -270.099 Base-Backbone interact. energy: -0.375 local terms energy: -286.309269 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: -187.200 (S_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: 259 Temperature: 1.050000 Total energy: -1034.413614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.413614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.013614 (E_RNA) where: Base-Base interactions energy: -575.428 where: short stacking energy: -245.906 Base-Backbone interact. energy: -0.999 local terms energy: -272.585988 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1047.155521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.155521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.355521 (E_RNA) where: Base-Base interactions energy: -582.519 where: short stacking energy: -243.069 Base-Backbone interact. energy: 0.371 local terms energy: -283.207271 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -67.912 flat angles P-C4'-P energy: -42.952 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -985.825455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.825455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.425455 (E_RNA) where: Base-Base interactions energy: -561.773 where: short stacking energy: -220.891 Base-Backbone interact. energy: -1.277 local terms energy: -237.375187 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -983.941724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.941724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.741724 (E_RNA) where: Base-Base interactions energy: -555.148 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.745 local terms energy: -249.848119 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -925.022769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.022769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.022769 (E_RNA) where: Base-Base interactions energy: -508.542 where: short stacking energy: -190.525 Base-Backbone interact. energy: -1.018 local terms energy: -235.463049 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -911.862823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.862823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.062823 (E_RNA) where: Base-Base interactions energy: -515.730 where: short stacking energy: -193.587 Base-Backbone interact. energy: -0.815 local terms energy: -213.517251 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -902.148617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.148617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.748617 (E_RNA) where: Base-Base interactions energy: -489.012 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.988 local terms energy: -235.748505 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1162.140765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.740765 (E_RNA) where: Base-Base interactions energy: -674.107 where: short stacking energy: -282.967 Base-Backbone interact. energy: -0.406 local terms energy: -302.228556 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1156.104637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.104637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.304637 (E_RNA) where: Base-Base interactions energy: -691.022 where: short stacking energy: -282.621 Base-Backbone interact. energy: -0.855 local terms energy: -282.427768 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -81.496 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1096.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.496706 (E_RNA) where: Base-Base interactions energy: -611.348 where: short stacking energy: -255.811 Base-Backbone interact. energy: 0.547 local terms energy: -300.694971 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1053.044785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.044785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.644785 (E_RNA) where: Base-Base interactions energy: -600.107 where: short stacking energy: -250.981 Base-Backbone interact. energy: -0.014 local terms energy: -267.523014 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -981.635075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.635075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.235075 (E_RNA) where: Base-Base interactions energy: -551.619 where: short stacking energy: -205.929 Base-Backbone interact. energy: -1.000 local terms energy: -243.615836 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: -185.400 (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: 260 Temperature: 1.150000 Total energy: -1001.696078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.696078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.096078 (E_RNA) where: Base-Base interactions energy: -572.609 where: short stacking energy: -232.595 Base-Backbone interact. energy: 2.413 local terms energy: -247.900302 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -943.281064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.881064 (E_RNA) where: Base-Base interactions energy: -548.499 where: short stacking energy: -219.176 Base-Backbone interact. energy: -1.488 local terms energy: -207.893412 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -934.141767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.141767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.941767 (E_RNA) where: Base-Base interactions energy: -531.131 where: short stacking energy: -200.111 Base-Backbone interact. energy: 1.846 local terms energy: -217.656605 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -921.300681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.500681 (E_RNA) where: Base-Base interactions energy: -523.992 where: short stacking energy: -205.604 Base-Backbone interact. energy: 2.443 local terms energy: -226.951891 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -904.944658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.944658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.144658 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -206.160 Base-Backbone interact. energy: -0.546 local terms energy: -221.543222 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -55.340 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1170.291078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.291078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.891078 (E_RNA) where: Base-Base interactions energy: -682.359 where: short stacking energy: -293.259 Base-Backbone interact. energy: -1.606 local terms energy: -300.926607 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1152.145202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.145202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.745202 (E_RNA) where: Base-Base interactions energy: -675.295 where: short stacking energy: -263.034 Base-Backbone interact. energy: 0.265 local terms energy: -291.715256 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: -185.400 (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: 261 Temperature: 1.000000 Total energy: -1084.451185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.451185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.251185 (E_RNA) where: Base-Base interactions energy: -618.651 where: short stacking energy: -266.020 Base-Backbone interact. energy: -0.791 local terms energy: -277.809031 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: -187.200 (S_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: 261 Temperature: 1.050000 Total energy: -1051.529638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.529638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.329638 (E_RNA) where: Base-Base interactions energy: -587.079 where: short stacking energy: -246.959 Base-Backbone interact. energy: 0.686 local terms energy: -277.937157 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -972.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.839355 (E_RNA) where: Base-Base interactions energy: -534.134 where: short stacking energy: -213.452 Base-Backbone interact. energy: -1.296 local terms energy: -249.409834 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1020.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.227283 (E_RNA) where: Base-Base interactions energy: -588.867 where: short stacking energy: -243.923 Base-Backbone interact. energy: -0.678 local terms energy: -245.682076 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -952.475520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.475520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.075520 (E_RNA) where: Base-Base interactions energy: -539.245 where: short stacking energy: -227.416 Base-Backbone interact. energy: -1.911 local terms energy: -225.919733 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -936.637368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.637368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.237368 (E_RNA) where: Base-Base interactions energy: -540.213 where: short stacking energy: -213.712 Base-Backbone interact. energy: 0.386 local terms energy: -211.409647 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -912.907216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.907216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.307216 (E_RNA) where: Base-Base interactions energy: -527.435 where: short stacking energy: -203.150 Base-Backbone interact. energy: 0.971 local terms energy: -202.842777 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: -183.600 (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: 261 Temperature: 1.350000 Total energy: -895.089446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.089446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.289446 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -201.973 Base-Backbone interact. energy: 0.769 local terms energy: -200.404799 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1165.383676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.383676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.983676 (E_RNA) where: Base-Base interactions energy: -680.165 where: short stacking energy: -270.642 Base-Backbone interact. energy: -1.134 local terms energy: -298.684312 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1156.752581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.752581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.352581 (E_RNA) where: Base-Base interactions energy: -680.090 where: short stacking energy: -278.513 Base-Backbone interact. energy: 0.157 local terms energy: -291.419744 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -87.713 Dist. restrs. and SS energy: -185.400 (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: 262 Temperature: 1.000000 Total energy: -1126.539373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.539373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.939373 (E_RNA) where: Base-Base interactions energy: -659.844 where: short stacking energy: -273.981 Base-Backbone interact. energy: 1.169 local terms energy: -284.264335 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1051.260777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.260777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.860777 (E_RNA) where: Base-Base interactions energy: -613.601 where: short stacking energy: -257.523 Base-Backbone interact. energy: -0.529 local terms energy: -251.730812 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -70.734 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1031.162541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.162541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.762541 (E_RNA) where: Base-Base interactions energy: -590.054 where: short stacking energy: -251.052 Base-Backbone interact. energy: 2.416 local terms energy: -258.124355 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -956.399597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.399597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.199597 (E_RNA) where: Base-Base interactions energy: -529.027 where: short stacking energy: -222.214 Base-Backbone interact. energy: -0.494 local terms energy: -239.678362 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -974.587754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.587754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.187754 (E_RNA) where: Base-Base interactions energy: -553.235 where: short stacking energy: -223.346 Base-Backbone interact. energy: -2.178 local terms energy: -233.775160 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -938.149825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.149825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.549825 (E_RNA) where: Base-Base interactions energy: -536.198 where: short stacking energy: -217.483 Base-Backbone interact. energy: 2.469 local terms energy: -220.820776 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -924.494368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.094368 (E_RNA) where: Base-Base interactions energy: -509.607 where: short stacking energy: -205.500 Base-Backbone interact. energy: -0.436 local terms energy: -238.051207 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: -176.400 (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: 262 Temperature: 1.350000 Total energy: -889.149154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.149154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.349154 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -193.324 Base-Backbone interact. energy: 0.009 local terms energy: -217.883859 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1169.748611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.748611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.348611 (E_RNA) where: Base-Base interactions energy: -690.660 where: short stacking energy: -271.893 Base-Backbone interact. energy: 1.149 local terms energy: -294.837757 where: bonds (distance) C4'-P energy: -60.420 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -79.380 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1147.123628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.123628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.723628 (E_RNA) where: Base-Base interactions energy: -679.552 where: short stacking energy: -280.027 Base-Backbone interact. energy: -0.801 local terms energy: -281.370659 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: -185.400 (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: 263 Temperature: 1.000000 Total energy: -1103.053312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.053312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.853312 (E_RNA) where: Base-Base interactions energy: -635.915 where: short stacking energy: -266.753 Base-Backbone interact. energy: -0.411 local terms energy: -279.528019 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: -187.200 (S_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: -1039.873875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.873875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.273875 (E_RNA) where: Base-Base interactions energy: -584.000 where: short stacking energy: -242.241 Base-Backbone interact. energy: -0.521 local terms energy: -271.752799 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1033.548148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.548148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.348148 (E_RNA) where: Base-Base interactions energy: -583.528 where: short stacking energy: -241.273 Base-Backbone interact. energy: -0.939 local terms energy: -261.881487 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -983.874448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.874448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.874448 (E_RNA) where: Base-Base interactions energy: -557.423 where: short stacking energy: -227.700 Base-Backbone interact. energy: -2.798 local terms energy: -243.653456 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -937.235143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.435143 (E_RNA) where: Base-Base interactions energy: -539.358 where: short stacking energy: -227.496 Base-Backbone interact. energy: -1.424 local terms energy: -214.652699 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -938.490728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.490728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.090728 (E_RNA) where: Base-Base interactions energy: -534.208 where: short stacking energy: -220.743 Base-Backbone interact. energy: -0.584 local terms energy: -218.298525 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -924.078972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.078972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.078972 (E_RNA) where: Base-Base interactions energy: -509.635 where: short stacking energy: -194.619 Base-Backbone interact. energy: -2.294 local terms energy: -232.149893 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -868.339575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.339575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.339575 (E_RNA) where: Base-Base interactions energy: -459.428 where: short stacking energy: -174.269 Base-Backbone interact. energy: -1.147 local terms energy: -227.764635 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1168.560386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.560386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.160386 (E_RNA) where: Base-Base interactions energy: -676.142 where: short stacking energy: -286.841 Base-Backbone interact. energy: 0.878 local terms energy: -307.896734 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -68.445 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -81.349 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1170.440474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.440474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.840474 (E_RNA) where: Base-Base interactions energy: -710.464 where: short stacking energy: -278.257 Base-Backbone interact. energy: -2.321 local terms energy: -274.055844 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1120.538817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.138817 (E_RNA) where: Base-Base interactions energy: -635.955 where: short stacking energy: -255.013 Base-Backbone interact. energy: -1.160 local terms energy: -298.023968 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: -185.400 (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: 264 Temperature: 1.050000 Total energy: -1031.938111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.338111 (E_RNA) where: Base-Base interactions energy: -590.370 where: short stacking energy: -234.224 Base-Backbone interact. energy: 0.050 local terms energy: -258.018878 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -60.186 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1022.782331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.782331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.182331 (E_RNA) where: Base-Base interactions energy: -584.249 where: short stacking energy: -249.225 Base-Backbone interact. energy: -0.653 local terms energy: -254.279948 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -950.965974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.965974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.165974 (E_RNA) where: Base-Base interactions energy: -535.425 where: short stacking energy: -213.636 Base-Backbone interact. energy: -0.837 local terms energy: -232.904270 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -955.791083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.791083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.191083 (E_RNA) where: Base-Base interactions energy: -527.179 where: short stacking energy: -209.528 Base-Backbone interact. energy: -1.378 local terms energy: -243.633573 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -920.527126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.527126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.127126 (E_RNA) where: Base-Base interactions energy: -520.954 where: short stacking energy: -217.262 Base-Backbone interact. energy: -1.506 local terms energy: -212.667548 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -911.682866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.682866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.082866 (E_RNA) where: Base-Base interactions energy: -514.756 where: short stacking energy: -205.033 Base-Backbone interact. energy: 4.634 local terms energy: -217.961228 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -183.600 (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: 264 Temperature: 1.350000 Total energy: -868.738562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.738562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.538562 (E_RNA) where: Base-Base interactions energy: -476.266 where: short stacking energy: -183.564 Base-Backbone interact. energy: -0.391 local terms energy: -213.880950 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1155.952862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.952862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.752862 (E_RNA) where: Base-Base interactions energy: -668.205 where: short stacking energy: -268.595 Base-Backbone interact. energy: 0.943 local terms energy: -301.490616 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: -187.200 (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: 265 Temperature: 0.950000 Total energy: -1169.434191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.434191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.034191 (E_RNA) where: Base-Base interactions energy: -687.910 where: short stacking energy: -282.548 Base-Backbone interact. energy: 0.600 local terms energy: -296.723986 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -185.400 (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: 265 Temperature: 1.000000 Total energy: -1115.379671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.379671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.979671 (E_RNA) where: Base-Base interactions energy: -640.385 where: short stacking energy: -275.071 Base-Backbone interact. energy: -0.663 local terms energy: -288.931210 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1057.281334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.281334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.681334 (E_RNA) where: Base-Base interactions energy: -583.093 where: short stacking energy: -236.940 Base-Backbone interact. energy: -1.673 local terms energy: -288.914978 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1022.736959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.736959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.936959 (E_RNA) where: Base-Base interactions energy: -581.152 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.746 local terms energy: -259.038591 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -956.488325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.488325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.488325 (E_RNA) where: Base-Base interactions energy: -540.509 where: short stacking energy: -210.238 Base-Backbone interact. energy: 1.722 local terms energy: -237.701805 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -956.295070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.295070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.095070 (E_RNA) where: Base-Base interactions energy: -538.279 where: short stacking energy: -218.892 Base-Backbone interact. energy: 2.612 local terms energy: -233.427956 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -918.962370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.962370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.562370 (E_RNA) where: Base-Base interactions energy: -521.772 where: short stacking energy: -196.373 Base-Backbone interact. energy: -1.546 local terms energy: -219.243916 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -904.543758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.543758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.143758 (E_RNA) where: Base-Base interactions energy: -493.521 where: short stacking energy: -181.003 Base-Backbone interact. energy: -2.652 local terms energy: -222.971468 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: -185.400 (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: 265 Temperature: 1.350000 Total energy: -894.963929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.963929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.363929 (E_RNA) where: Base-Base interactions energy: -493.323 where: short stacking energy: -186.996 Base-Backbone interact. energy: 3.354 local terms energy: -221.394997 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1182.984754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.984754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.584754 (E_RNA) where: Base-Base interactions energy: -690.482 where: short stacking energy: -276.193 Base-Backbone interact. energy: -1.680 local terms energy: -305.423051 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -82.079 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1138.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.574653 (E_RNA) where: Base-Base interactions energy: -668.734 where: short stacking energy: -267.581 Base-Backbone interact. energy: 0.353 local terms energy: -285.193170 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: -185.400 (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: 266 Temperature: 1.000000 Total energy: -1096.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.190244 (E_RNA) where: Base-Base interactions energy: -632.175 where: short stacking energy: -261.850 Base-Backbone interact. energy: -2.048 local terms energy: -274.966865 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: -187.200 (S_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: 266 Temperature: 1.050000 Total energy: -1051.300601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.300601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.700601 (E_RNA) where: Base-Base interactions energy: -584.242 where: short stacking energy: -235.412 Base-Backbone interact. energy: -0.914 local terms energy: -282.544938 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -72.876 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -979.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.624606 (E_RNA) where: Base-Base interactions energy: -540.114 where: short stacking energy: -214.984 Base-Backbone interact. energy: -1.274 local terms energy: -251.236155 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -984.862058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.862058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.462058 (E_RNA) where: Base-Base interactions energy: -533.993 where: short stacking energy: -217.708 Base-Backbone interact. energy: -0.375 local terms energy: -265.094488 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -945.461280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.461280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.061280 (E_RNA) where: Base-Base interactions energy: -513.352 where: short stacking energy: -206.695 Base-Backbone interact. energy: -1.856 local terms energy: -244.853204 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -905.223435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.223435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.423435 (E_RNA) where: Base-Base interactions energy: -486.416 where: short stacking energy: -187.482 Base-Backbone interact. energy: -0.040 local terms energy: -236.968091 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -885.887846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.887846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.287846 (E_RNA) where: Base-Base interactions energy: -498.841 where: short stacking energy: -198.183 Base-Backbone interact. energy: 0.012 local terms energy: -212.459114 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: -174.600 (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: 266 Temperature: 1.350000 Total energy: -854.095826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.095826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.695826 (E_RNA) where: Base-Base interactions energy: -461.508 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.211 local terms energy: -215.976388 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1175.304874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.304874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.104874 (E_RNA) where: Base-Base interactions energy: -688.729 where: short stacking energy: -269.922 Base-Backbone interact. energy: -1.739 local terms energy: -297.636695 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1134.229015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.229015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.029015 (E_RNA) where: Base-Base interactions energy: -664.342 where: short stacking energy: -272.520 Base-Backbone interact. energy: 1.953 local terms energy: -284.639981 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: -187.200 (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: 267 Temperature: 1.000000 Total energy: -1103.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.247241 (E_RNA) where: Base-Base interactions energy: -630.194 where: short stacking energy: -269.260 Base-Backbone interact. energy: -1.276 local terms energy: -284.776893 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: -187.200 (S_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: 267 Temperature: 1.050000 Total energy: -1049.477160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.477160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.277160 (E_RNA) where: Base-Base interactions energy: -585.863 where: short stacking energy: -265.554 Base-Backbone interact. energy: 0.253 local terms energy: -276.667481 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1008.476569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.476569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.676569 (E_RNA) where: Base-Base interactions energy: -570.957 where: short stacking energy: -233.944 Base-Backbone interact. energy: -1.026 local terms energy: -254.694028 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -58.050 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -998.432193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.432193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.232193 (E_RNA) where: Base-Base interactions energy: -542.192 where: short stacking energy: -230.863 Base-Backbone interact. energy: -0.388 local terms energy: -268.652261 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -942.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.618289 (E_RNA) where: Base-Base interactions energy: -542.647 where: short stacking energy: -214.354 Base-Backbone interact. energy: -0.365 local terms energy: -217.605817 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -921.870331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.670331 (E_RNA) where: Base-Base interactions energy: -520.159 where: short stacking energy: -209.952 Base-Backbone interact. energy: 1.706 local terms energy: -225.216950 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -890.773141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.773141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.373141 (E_RNA) where: Base-Base interactions energy: -482.039 where: short stacking energy: -193.066 Base-Backbone interact. energy: -0.071 local terms energy: -223.262698 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -890.133267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.133267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.133267 (E_RNA) where: Base-Base interactions energy: -505.504 where: short stacking energy: -206.574 Base-Backbone interact. energy: 0.706 local terms energy: -205.336151 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1185.570291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.570291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.170291 (E_RNA) where: Base-Base interactions energy: -692.186 where: short stacking energy: -282.983 Base-Backbone interact. energy: 0.126 local terms energy: -308.110718 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1127.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.767738 (E_RNA) where: Base-Base interactions energy: -645.523 where: short stacking energy: -269.664 Base-Backbone interact. energy: -0.674 local terms energy: -297.569852 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -76.990 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1099.042909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.042909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.842909 (E_RNA) where: Base-Base interactions energy: -642.272 where: short stacking energy: -252.722 Base-Backbone interact. energy: -2.047 local terms energy: -267.523056 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: -187.200 (S_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: 268 Temperature: 1.050000 Total energy: -1043.582333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.582333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.182333 (E_RNA) where: Base-Base interactions energy: -588.579 where: short stacking energy: -240.045 Base-Backbone interact. energy: 1.444 local terms energy: -271.048132 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: -185.400 (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: 268 Temperature: 1.100000 Total energy: -1007.278206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.278206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.078206 (E_RNA) where: Base-Base interactions energy: -550.755 where: short stacking energy: -233.644 Base-Backbone interact. energy: -1.836 local terms energy: -267.487229 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -945.533422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.533422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.933422 (E_RNA) where: Base-Base interactions energy: -528.653 where: short stacking energy: -209.777 Base-Backbone interact. energy: 0.131 local terms energy: -233.411345 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -952.895546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.895546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.495546 (E_RNA) where: Base-Base interactions energy: -519.040 where: short stacking energy: -210.784 Base-Backbone interact. energy: -1.066 local terms energy: -247.389811 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -919.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.155137 (E_RNA) where: Base-Base interactions energy: -514.728 where: short stacking energy: -202.873 Base-Backbone interact. energy: -1.321 local terms energy: -223.105983 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -895.512574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.512574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.912574 (E_RNA) where: Base-Base interactions energy: -494.074 where: short stacking energy: -179.585 Base-Backbone interact. energy: -1.977 local terms energy: -215.861479 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: -183.600 (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: 268 Temperature: 1.350000 Total energy: -875.709000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.709000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.509000 (E_RNA) where: Base-Base interactions energy: -492.925 where: short stacking energy: -193.069 Base-Backbone interact. energy: -0.062 local terms energy: -204.522625 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1166.981741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.981741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.581741 (E_RNA) where: Base-Base interactions energy: -669.601 where: short stacking energy: -254.603 Base-Backbone interact. energy: -0.608 local terms energy: -311.372013 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -78.321 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1122.007085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.007085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.207085 (E_RNA) where: Base-Base interactions energy: -652.360 where: short stacking energy: -278.132 Base-Backbone interact. energy: -1.127 local terms energy: -286.719667 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1121.162811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.162811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.562811 (E_RNA) where: Base-Base interactions energy: -635.273 where: short stacking energy: -264.294 Base-Backbone interact. energy: 0.692 local terms energy: -302.982279 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1039.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.729484 (E_RNA) where: Base-Base interactions energy: -578.683 where: short stacking energy: -234.940 Base-Backbone interact. energy: -0.783 local terms energy: -274.263655 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1016.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.203356 (E_RNA) where: Base-Base interactions energy: -582.758 where: short stacking energy: -221.266 Base-Backbone interact. energy: -0.072 local terms energy: -248.373802 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -964.298159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.298159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.898159 (E_RNA) where: Base-Base interactions energy: -541.252 where: short stacking energy: -211.749 Base-Backbone interact. energy: -1.315 local terms energy: -236.331856 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -923.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.184713 (E_RNA) where: Base-Base interactions energy: -503.334 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.867 local terms energy: -235.983238 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -943.767941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.767941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.367941 (E_RNA) where: Base-Base interactions energy: -531.467 where: short stacking energy: -208.530 Base-Backbone interact. energy: -2.352 local terms energy: -224.549036 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -889.403128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.403128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.603128 (E_RNA) where: Base-Base interactions energy: -473.059 where: short stacking energy: -176.909 Base-Backbone interact. energy: 2.347 local terms energy: -236.890985 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -859.988489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.988489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.388489 (E_RNA) where: Base-Base interactions energy: -470.722 where: short stacking energy: -184.802 Base-Backbone interact. energy: 0.102 local terms energy: -214.768178 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1148.420449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.420449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.220449 (E_RNA) where: Base-Base interactions energy: -661.612 where: short stacking energy: -275.707 Base-Backbone interact. energy: -1.383 local terms energy: -298.225615 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: -187.200 (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: 270 Temperature: 0.950000 Total energy: -1171.267744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.267744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.067744 (E_RNA) where: Base-Base interactions energy: -695.979 where: short stacking energy: -292.776 Base-Backbone interact. energy: -0.837 local terms energy: -287.251753 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: -187.200 (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: 270 Temperature: 1.000000 Total energy: -1112.558479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.558479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.758479 (E_RNA) where: Base-Base interactions energy: -650.000 where: short stacking energy: -264.863 Base-Backbone interact. energy: 0.830 local terms energy: -281.588622 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1036.380383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.380383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.980383 (E_RNA) where: Base-Base interactions energy: -593.576 where: short stacking energy: -237.720 Base-Backbone interact. energy: -1.954 local terms energy: -255.450154 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1016.115334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.115334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.115334 (E_RNA) where: Base-Base interactions energy: -573.261 where: short stacking energy: -235.631 Base-Backbone interact. energy: -0.794 local terms energy: -262.060397 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -959.086702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.086702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.686702 (E_RNA) where: Base-Base interactions energy: -538.858 where: short stacking energy: -212.037 Base-Backbone interact. energy: 1.055 local terms energy: -235.883802 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -947.930256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.930256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.730256 (E_RNA) where: Base-Base interactions energy: -511.342 where: short stacking energy: -207.057 Base-Backbone interact. energy: -1.277 local terms energy: -248.112150 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -961.321251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.321251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.921251 (E_RNA) where: Base-Base interactions energy: -545.555 where: short stacking energy: -213.245 Base-Backbone interact. energy: -0.367 local terms energy: -230.000061 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -909.568950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.568950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.768950 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -191.833 Base-Backbone interact. energy: -0.453 local terms energy: -225.855541 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -872.839664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.839664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.839664 (E_RNA) where: Base-Base interactions energy: -486.643 where: short stacking energy: -186.728 Base-Backbone interact. energy: -0.420 local terms energy: -205.776959 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1159.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.681543 (E_RNA) where: Base-Base interactions energy: -671.410 where: short stacking energy: -270.373 Base-Backbone interact. energy: 1.258 local terms energy: -302.530013 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -48.827 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -187.200 (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: 271 Temperature: 0.950000 Total energy: -1173.832401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.832401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.232401 (E_RNA) where: Base-Base interactions energy: -704.416 where: short stacking energy: -283.519 Base-Backbone interact. energy: 1.400 local terms energy: -287.216196 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1107.204366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.204366 (E_RNA) where: Base-Base interactions energy: -641.910 where: short stacking energy: -275.585 Base-Backbone interact. energy: -1.382 local terms energy: -283.911872 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -75.530 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1074.107804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.107804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.907804 (E_RNA) where: Base-Base interactions energy: -623.692 where: short stacking energy: -261.999 Base-Backbone interact. energy: -1.096 local terms energy: -262.120269 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1043.800716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.800716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.800716 (E_RNA) where: Base-Base interactions energy: -587.551 where: short stacking energy: -252.490 Base-Backbone interact. energy: 1.659 local terms energy: -277.908045 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -939.454584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.454584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.854584 (E_RNA) where: Base-Base interactions energy: -521.897 where: short stacking energy: -211.160 Base-Backbone interact. energy: -0.438 local terms energy: -233.519894 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -947.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.559176 (E_RNA) where: Base-Base interactions energy: -512.605 where: short stacking energy: -207.793 Base-Backbone interact. energy: 3.552 local terms energy: -253.505678 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -959.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.128794 (E_RNA) where: Base-Base interactions energy: -544.353 where: short stacking energy: -207.012 Base-Backbone interact. energy: 1.414 local terms energy: -231.189310 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -60.010 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -910.829034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.829034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.029034 (E_RNA) where: Base-Base interactions energy: -507.998 where: short stacking energy: -193.055 Base-Backbone interact. energy: -0.419 local terms energy: -220.611625 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -862.221001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.221001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.621001 (E_RNA) where: Base-Base interactions energy: -480.457 where: short stacking energy: -189.314 Base-Backbone interact. energy: 4.693 local terms energy: -211.857209 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1180.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.192103 (E_RNA) where: Base-Base interactions energy: -699.748 where: short stacking energy: -279.233 Base-Backbone interact. energy: 1.467 local terms energy: -298.911041 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -78.811 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1134.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.175293 (E_RNA) where: Base-Base interactions energy: -658.989 where: short stacking energy: -271.975 Base-Backbone interact. energy: 0.139 local terms energy: -294.325401 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1109.207145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.207145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.607145 (E_RNA) where: Base-Base interactions energy: -640.370 where: short stacking energy: -267.228 Base-Backbone interact. energy: -1.008 local terms energy: -284.229436 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1040.019063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.019063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.419063 (E_RNA) where: Base-Base interactions energy: -609.996 where: short stacking energy: -252.216 Base-Backbone interact. energy: 2.123 local terms energy: -248.546768 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1024.520305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.320305 (E_RNA) where: Base-Base interactions energy: -576.491 where: short stacking energy: -237.944 Base-Backbone interact. energy: 0.654 local terms energy: -261.484151 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -988.196463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.196463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.596463 (E_RNA) where: Base-Base interactions energy: -560.592 where: short stacking energy: -233.549 Base-Backbone interact. energy: 4.366 local terms energy: -248.370587 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -996.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.064871 (E_RNA) where: Base-Base interactions energy: -560.439 where: short stacking energy: -223.592 Base-Backbone interact. energy: -1.093 local terms energy: -253.532473 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -926.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.730730 (E_RNA) where: Base-Base interactions energy: -534.421 where: short stacking energy: -217.473 Base-Backbone interact. energy: 2.278 local terms energy: -214.587239 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -892.238293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.238293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.238293 (E_RNA) where: Base-Base interactions energy: -487.057 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.668 local terms energy: -224.512567 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -891.194772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.194772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.394772 (E_RNA) where: Base-Base interactions energy: -506.148 where: short stacking energy: -197.667 Base-Backbone interact. energy: 2.035 local terms energy: -205.281650 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1194.307637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.307637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.507637 (E_RNA) where: Base-Base interactions energy: -685.758 where: short stacking energy: -273.988 Base-Backbone interact. energy: -0.144 local terms energy: -326.605236 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -83.897 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1122.905039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.905039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.505039 (E_RNA) where: Base-Base interactions energy: -643.916 where: short stacking energy: -275.983 Base-Backbone interact. energy: -0.633 local terms energy: -292.956253 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -77.801 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1118.641398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.641398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.441398 (E_RNA) where: Base-Base interactions energy: -639.890 where: short stacking energy: -269.254 Base-Backbone interact. energy: -0.169 local terms energy: -291.382519 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1031.121505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.121505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.321505 (E_RNA) where: Base-Base interactions energy: -590.271 where: short stacking energy: -228.551 Base-Backbone interact. energy: 1.482 local terms energy: -260.532534 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1048.377946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.177946 (E_RNA) where: Base-Base interactions energy: -608.202 where: short stacking energy: -250.081 Base-Backbone interact. energy: 0.227 local terms energy: -253.202560 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1013.946545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.946545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.946545 (E_RNA) where: Base-Base interactions energy: -577.621 where: short stacking energy: -240.522 Base-Backbone interact. energy: -1.322 local terms energy: -255.003482 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: -180.000 (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: 273 Temperature: 1.200000 Total energy: -946.609828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.609828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.609828 (E_RNA) where: Base-Base interactions energy: -539.787 where: short stacking energy: -218.019 Base-Backbone interact. energy: 0.258 local terms energy: -227.081158 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -929.083681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.083681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.883681 (E_RNA) where: Base-Base interactions energy: -517.653 where: short stacking energy: -208.732 Base-Backbone interact. energy: 0.620 local terms energy: -233.850540 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -905.485353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.485353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.685353 (E_RNA) where: Base-Base interactions energy: -503.637 where: short stacking energy: -187.401 Base-Backbone interact. energy: -0.881 local terms energy: -219.167300 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -877.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.147469 (E_RNA) where: Base-Base interactions energy: -482.337 where: short stacking energy: -197.092 Base-Backbone interact. energy: 0.940 local terms energy: -208.750569 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1166.399538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.399538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.199538 (E_RNA) where: Base-Base interactions energy: -681.643 where: short stacking energy: -279.709 Base-Backbone interact. energy: 1.916 local terms energy: -299.472484 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -81.685 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1124.531393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.131393 (E_RNA) where: Base-Base interactions energy: -632.923 where: short stacking energy: -274.635 Base-Backbone interact. energy: -0.386 local terms energy: -305.821734 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1099.957787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.957787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.557787 (E_RNA) where: Base-Base interactions energy: -623.843 where: short stacking energy: -261.117 Base-Backbone interact. energy: -0.754 local terms energy: -289.960997 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1025.437234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.437234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.237234 (E_RNA) where: Base-Base interactions energy: -584.298 where: short stacking energy: -226.893 Base-Backbone interact. energy: -0.829 local terms energy: -253.109483 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: -187.200 (S_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: 274 Temperature: 1.100000 Total energy: -1036.324793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.324793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.724793 (E_RNA) where: Base-Base interactions energy: -594.191 where: short stacking energy: -233.110 Base-Backbone interact. energy: -2.447 local terms energy: -256.086613 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1001.890814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.890814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.690814 (E_RNA) where: Base-Base interactions energy: -560.137 where: short stacking energy: -224.315 Base-Backbone interact. energy: 0.142 local terms energy: -254.695769 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -969.779373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.779373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.979373 (E_RNA) where: Base-Base interactions energy: -567.939 where: short stacking energy: -222.533 Base-Backbone interact. energy: 2.037 local terms energy: -222.077315 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -939.677074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.677074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.877074 (E_RNA) where: Base-Base interactions energy: -520.341 where: short stacking energy: -205.952 Base-Backbone interact. energy: 1.846 local terms energy: -239.381663 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -883.101242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.101242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.301242 (E_RNA) where: Base-Base interactions energy: -472.017 where: short stacking energy: -175.847 Base-Backbone interact. energy: -2.204 local terms energy: -227.079520 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -892.020964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.020964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.220964 (E_RNA) where: Base-Base interactions energy: -508.638 where: short stacking energy: -193.791 Base-Backbone interact. energy: 2.286 local terms energy: -203.868324 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1170.525180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.325180 (E_RNA) where: Base-Base interactions energy: -689.907 where: short stacking energy: -273.234 Base-Backbone interact. energy: 0.374 local terms energy: -293.791762 where: bonds (distance) C4'-P energy: -61.124 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1122.658825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.658825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.058825 (E_RNA) where: Base-Base interactions energy: -653.877 where: short stacking energy: -276.212 Base-Backbone interact. energy: 0.426 local terms energy: -285.607737 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -77.079 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1121.308649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.308649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.908649 (E_RNA) where: Base-Base interactions energy: -636.041 where: short stacking energy: -255.945 Base-Backbone interact. energy: -0.854 local terms energy: -299.012962 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1061.407625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.407625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.607625 (E_RNA) where: Base-Base interactions energy: -620.755 where: short stacking energy: -254.683 Base-Backbone interact. energy: 1.426 local terms energy: -260.277717 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1001.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.982158 (E_RNA) where: Base-Base interactions energy: -558.515 where: short stacking energy: -239.314 Base-Backbone interact. energy: -1.118 local terms energy: -258.349861 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -980.034069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.034069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.234069 (E_RNA) where: Base-Base interactions energy: -577.365 where: short stacking energy: -238.273 Base-Backbone interact. energy: 0.289 local terms energy: -221.157628 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -981.636716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.636716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.236716 (E_RNA) where: Base-Base interactions energy: -554.293 where: short stacking energy: -228.820 Base-Backbone interact. energy: -1.946 local terms energy: -239.998655 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -943.291515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.291515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.891515 (E_RNA) where: Base-Base interactions energy: -533.180 where: short stacking energy: -213.491 Base-Backbone interact. energy: -0.235 local terms energy: -224.476563 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: -185.400 (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: 275 Temperature: 1.300000 Total energy: -916.493791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.493791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.493791 (E_RNA) where: Base-Base interactions energy: -507.314 where: short stacking energy: -202.105 Base-Backbone interact. energy: 0.093 local terms energy: -229.272674 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -886.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.856515 (E_RNA) where: Base-Base interactions energy: -502.603 where: short stacking energy: -199.109 Base-Backbone interact. energy: -0.678 local terms energy: -201.575007 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1194.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.970543 (E_RNA) where: Base-Base interactions energy: -704.546 where: short stacking energy: -276.607 Base-Backbone interact. energy: 0.010 local terms energy: -302.434409 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -47.750 tors. eta vs tors. theta energy: -83.084 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1125.571157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.571157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.171157 (E_RNA) where: Base-Base interactions energy: -646.122 where: short stacking energy: -257.475 Base-Backbone interact. energy: -0.324 local terms energy: -293.725908 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: -185.400 (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: 276 Temperature: 1.000000 Total energy: -1116.164320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.164320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.764320 (E_RNA) where: Base-Base interactions energy: -629.764 where: short stacking energy: -256.233 Base-Backbone interact. energy: -1.539 local terms energy: -299.461400 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -85.612 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1047.997848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.997848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.597848 (E_RNA) where: Base-Base interactions energy: -616.281 where: short stacking energy: -242.180 Base-Backbone interact. energy: -0.605 local terms energy: -245.712137 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -993.489987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.489987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.089987 (E_RNA) where: Base-Base interactions energy: -571.136 where: short stacking energy: -227.923 Base-Backbone interact. energy: -2.210 local terms energy: -234.743852 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: -185.400 (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: 276 Temperature: 1.150000 Total energy: -989.259838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.259838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.859838 (E_RNA) where: Base-Base interactions energy: -555.543 where: short stacking energy: -229.645 Base-Backbone interact. energy: 1.816 local terms energy: -250.132758 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -59.335 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -940.670690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.670690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.470690 (E_RNA) where: Base-Base interactions energy: -514.987 where: short stacking energy: -190.855 Base-Backbone interact. energy: -2.518 local terms energy: -235.965120 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -961.849199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.849199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.049199 (E_RNA) where: Base-Base interactions energy: -547.759 where: short stacking energy: -224.043 Base-Backbone interact. energy: 3.986 local terms energy: -236.276099 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -925.927059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.927059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.527059 (E_RNA) where: Base-Base interactions energy: -516.551 where: short stacking energy: -204.937 Base-Backbone interact. energy: -0.928 local terms energy: -223.047626 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -875.323816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.323816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.723816 (E_RNA) where: Base-Base interactions energy: -470.960 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.703 local terms energy: -220.060938 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1193.682396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.682396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.482396 (E_RNA) where: Base-Base interactions energy: -696.259 where: short stacking energy: -268.202 Base-Backbone interact. energy: -1.040 local terms energy: -309.182700 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1130.614110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.614110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.214110 (E_RNA) where: Base-Base interactions energy: -646.283 where: short stacking energy: -265.401 Base-Backbone interact. energy: -1.690 local terms energy: -297.241027 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: -185.400 (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: 277 Temperature: 1.000000 Total energy: -1115.907020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.907020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.707020 (E_RNA) where: Base-Base interactions energy: -627.666 where: short stacking energy: -262.989 Base-Backbone interact. energy: -2.148 local terms energy: -298.893113 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -85.454 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1061.886255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.886255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.486255 (E_RNA) where: Base-Base interactions energy: -613.839 where: short stacking energy: -263.999 Base-Backbone interact. energy: 1.893 local terms energy: -264.540060 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1001.433790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.433790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.633790 (E_RNA) where: Base-Base interactions energy: -562.254 where: short stacking energy: -223.356 Base-Backbone interact. energy: -0.460 local terms energy: -256.920350 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -971.845612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.845612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.845612 (E_RNA) where: Base-Base interactions energy: -545.761 where: short stacking energy: -207.708 Base-Backbone interact. energy: -0.926 local terms energy: -245.158122 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -969.501132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.501132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.901132 (E_RNA) where: Base-Base interactions energy: -533.911 where: short stacking energy: -223.536 Base-Backbone interact. energy: -0.446 local terms energy: -251.544171 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -981.518966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.518966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.918966 (E_RNA) where: Base-Base interactions energy: -547.047 where: short stacking energy: -219.517 Base-Backbone interact. energy: -0.484 local terms energy: -250.388713 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -935.200703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.200703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.200703 (E_RNA) where: Base-Base interactions energy: -519.088 where: short stacking energy: -206.484 Base-Backbone interact. energy: 2.680 local terms energy: -238.792539 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -883.550401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.550401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.350401 (E_RNA) where: Base-Base interactions energy: -474.589 where: short stacking energy: -183.125 Base-Backbone interact. energy: 1.306 local terms energy: -232.067379 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1179.720329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.720329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.320329 (E_RNA) where: Base-Base interactions energy: -705.756 where: short stacking energy: -290.759 Base-Backbone interact. energy: -1.255 local terms energy: -287.309669 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1138.219961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.219961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.819961 (E_RNA) where: Base-Base interactions energy: -665.797 where: short stacking energy: -280.212 Base-Backbone interact. energy: -1.149 local terms energy: -285.874130 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1077.637382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.637382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.837382 (E_RNA) where: Base-Base interactions energy: -624.712 where: short stacking energy: -253.125 Base-Backbone interact. energy: -1.278 local terms energy: -269.847623 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1099.425504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.425504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.025504 (E_RNA) where: Base-Base interactions energy: -626.832 where: short stacking energy: -258.890 Base-Backbone interact. energy: -1.322 local terms energy: -285.871716 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -984.620760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.620760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.420760 (E_RNA) where: Base-Base interactions energy: -549.938 where: short stacking energy: -218.655 Base-Backbone interact. energy: 0.420 local terms energy: -247.902724 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -61.666 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -998.319868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.319868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.719868 (E_RNA) where: Base-Base interactions energy: -560.897 where: short stacking energy: -221.254 Base-Backbone interact. energy: -2.525 local terms energy: -251.298573 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -956.223836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.223836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.023836 (E_RNA) where: Base-Base interactions energy: -529.174 where: short stacking energy: -211.657 Base-Backbone interact. energy: 2.634 local terms energy: -242.484067 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -957.867886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.467886 (E_RNA) where: Base-Base interactions energy: -538.512 where: short stacking energy: -216.617 Base-Backbone interact. energy: -0.495 local terms energy: -233.460889 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -886.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.513080 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -194.829 Base-Backbone interact. energy: -1.115 local terms energy: -202.144277 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -903.582344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.582344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.582344 (E_RNA) where: Base-Base interactions energy: -490.942 where: short stacking energy: -191.842 Base-Backbone interact. energy: 0.567 local terms energy: -233.207866 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1192.651483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.651483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.851483 (E_RNA) where: Base-Base interactions energy: -702.492 where: short stacking energy: -265.692 Base-Backbone interact. energy: 0.309 local terms energy: -308.667818 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -81.043 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1115.570627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.570627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.370627 (E_RNA) where: Base-Base interactions energy: -639.942 where: short stacking energy: -261.785 Base-Backbone interact. energy: 0.900 local terms energy: -289.328171 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -78.903 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1070.678226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.678226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.478226 (E_RNA) where: Base-Base interactions energy: -623.385 where: short stacking energy: -243.047 Base-Backbone interact. energy: -0.842 local terms energy: -259.251591 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: -187.200 (S_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: 279 Temperature: 1.050000 Total energy: -1095.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.966651 (E_RNA) where: Base-Base interactions energy: -629.758 where: short stacking energy: -280.634 Base-Backbone interact. energy: -0.537 local terms energy: -279.671369 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1017.464969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.464969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.264969 (E_RNA) where: Base-Base interactions energy: -564.546 where: short stacking energy: -233.727 Base-Backbone interact. energy: -4.132 local terms energy: -261.587777 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -971.381831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.381831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.981831 (E_RNA) where: Base-Base interactions energy: -531.519 where: short stacking energy: -212.860 Base-Backbone interact. energy: 4.367 local terms energy: -267.829862 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -936.394081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.394081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.594081 (E_RNA) where: Base-Base interactions energy: -508.735 where: short stacking energy: -188.619 Base-Backbone interact. energy: -0.986 local terms energy: -244.873468 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -972.774699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.774699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.774699 (E_RNA) where: Base-Base interactions energy: -523.542 where: short stacking energy: -209.200 Base-Backbone interact. energy: -1.356 local terms energy: -267.877057 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -893.492167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.492167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.292167 (E_RNA) where: Base-Base interactions energy: -495.570 where: short stacking energy: -194.937 Base-Backbone interact. energy: -1.630 local terms energy: -227.092461 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -890.613355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.613355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.613355 (E_RNA) where: Base-Base interactions energy: -488.543 where: short stacking energy: -194.503 Base-Backbone interact. energy: 2.613 local terms energy: -224.683040 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1170.073910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.073910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.073910 (E_RNA) where: Base-Base interactions energy: -705.023 where: short stacking energy: -280.606 Base-Backbone interact. energy: -0.617 local terms energy: -284.434188 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1131.119661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.119661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.519661 (E_RNA) where: Base-Base interactions energy: -650.527 where: short stacking energy: -269.319 Base-Backbone interact. energy: -0.626 local terms energy: -296.365902 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1105.133752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.133752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.533752 (E_RNA) where: Base-Base interactions energy: -638.393 where: short stacking energy: -262.308 Base-Backbone interact. energy: -0.598 local terms energy: -282.542902 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -54.206 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -82.447 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1051.470225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.470225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.870225 (E_RNA) where: Base-Base interactions energy: -593.242 where: short stacking energy: -237.325 Base-Backbone interact. energy: -1.230 local terms energy: -273.398509 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -995.290908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.290908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.690908 (E_RNA) where: Base-Base interactions energy: -568.316 where: short stacking energy: -211.106 Base-Backbone interact. energy: -0.305 local terms energy: -243.069957 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -979.367320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.367320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.967320 (E_RNA) where: Base-Base interactions energy: -545.061 where: short stacking energy: -213.120 Base-Backbone interact. energy: 6.058 local terms energy: -254.964329 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -991.559258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.559258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.159258 (E_RNA) where: Base-Base interactions energy: -546.156 where: short stacking energy: -222.046 Base-Backbone interact. energy: 2.230 local terms energy: -262.232653 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -61.407 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -929.381611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.381611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381611 (E_RNA) where: Base-Base interactions energy: -521.179 where: short stacking energy: -199.137 Base-Backbone interact. energy: -0.683 local terms energy: -227.519512 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -910.795734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.795734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.995734 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -197.292 Base-Backbone interact. energy: -0.632 local terms energy: -216.456149 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -867.656026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.656026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.256026 (E_RNA) where: Base-Base interactions energy: -465.649 where: short stacking energy: -186.011 Base-Backbone interact. energy: 1.716 local terms energy: -227.322538 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1163.116177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.116177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.316177 (E_RNA) where: Base-Base interactions energy: -681.537 where: short stacking energy: -275.051 Base-Backbone interact. energy: -0.871 local terms energy: -298.907909 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -81.513 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1133.465635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.465635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.265635 (E_RNA) where: Base-Base interactions energy: -642.133 where: short stacking energy: -265.054 Base-Backbone interact. energy: -0.690 local terms energy: -303.442534 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1100.817092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.817092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.417092 (E_RNA) where: Base-Base interactions energy: -629.173 where: short stacking energy: -271.976 Base-Backbone interact. energy: -0.809 local terms energy: -285.435181 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -57.502 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1045.637532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.637532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.037532 (E_RNA) where: Base-Base interactions energy: -604.005 where: short stacking energy: -236.101 Base-Backbone interact. energy: 0.326 local terms energy: -258.357839 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -972.707883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.707883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.507883 (E_RNA) where: Base-Base interactions energy: -560.643 where: short stacking energy: -223.363 Base-Backbone interact. energy: 0.316 local terms energy: -225.180841 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1016.870205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.870205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.670205 (E_RNA) where: Base-Base interactions energy: -584.953 where: short stacking energy: -242.224 Base-Backbone interact. energy: -0.859 local terms energy: -252.858007 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -941.969592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.969592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.169592 (E_RNA) where: Base-Base interactions energy: -531.664 where: short stacking energy: -207.599 Base-Backbone interact. energy: 0.027 local terms energy: -228.532247 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -899.330282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.330282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.130282 (E_RNA) where: Base-Base interactions energy: -489.404 where: short stacking energy: -192.022 Base-Backbone interact. energy: -1.625 local terms energy: -230.100926 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -888.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.198709 (E_RNA) where: Base-Base interactions energy: -489.537 where: short stacking energy: -198.751 Base-Backbone interact. energy: -0.123 local terms energy: -227.538279 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -857.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.933849 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -172.398 Base-Backbone interact. energy: 6.477 local terms energy: -206.038473 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1177.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.059058 (E_RNA) where: Base-Base interactions energy: -689.208 where: short stacking energy: -282.477 Base-Backbone interact. energy: -1.031 local terms energy: -305.820015 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1127.128979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.128979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.928979 (E_RNA) where: Base-Base interactions energy: -636.191 where: short stacking energy: -271.908 Base-Backbone interact. energy: -1.456 local terms energy: -302.281707 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1095.517879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.517879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.917879 (E_RNA) where: Base-Base interactions energy: -634.074 where: short stacking energy: -266.027 Base-Backbone interact. energy: 1.271 local terms energy: -279.114726 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1049.292457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.292457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.092457 (E_RNA) where: Base-Base interactions energy: -606.968 where: short stacking energy: -241.082 Base-Backbone interact. energy: -0.330 local terms energy: -254.794916 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1045.391998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.391998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.391998 (E_RNA) where: Base-Base interactions energy: -582.722 where: short stacking energy: -237.197 Base-Backbone interact. energy: -1.031 local terms energy: -281.639348 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -948.236031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.236031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.436031 (E_RNA) where: Base-Base interactions energy: -531.275 where: short stacking energy: -217.735 Base-Backbone interact. energy: 1.146 local terms energy: -236.306559 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -946.311904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.311904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.311904 (E_RNA) where: Base-Base interactions energy: -537.126 where: short stacking energy: -224.439 Base-Backbone interact. energy: -0.262 local terms energy: -228.923648 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -916.750642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.750642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.350642 (E_RNA) where: Base-Base interactions energy: -516.910 where: short stacking energy: -207.039 Base-Backbone interact. energy: -0.673 local terms energy: -222.767258 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -907.415374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.415374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.415374 (E_RNA) where: Base-Base interactions energy: -500.439 where: short stacking energy: -183.077 Base-Backbone interact. energy: 0.030 local terms energy: -227.006446 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -887.194572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.194572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.994572 (E_RNA) where: Base-Base interactions energy: -498.950 where: short stacking energy: -201.287 Base-Backbone interact. energy: 2.404 local terms energy: -212.448725 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1161.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.574510 (E_RNA) where: Base-Base interactions energy: -682.988 where: short stacking energy: -288.050 Base-Backbone interact. energy: 0.648 local terms energy: -301.234184 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -79.729 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1105.817373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.817373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.417373 (E_RNA) where: Base-Base interactions energy: -648.858 where: short stacking energy: -267.479 Base-Backbone interact. energy: -0.802 local terms energy: -270.757873 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: -185.400 (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: 283 Temperature: 1.000000 Total energy: -1109.140173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.140173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.740173 (E_RNA) where: Base-Base interactions energy: -617.442 where: short stacking energy: -256.628 Base-Backbone interact. energy: -0.183 local terms energy: -306.114964 where: bonds (distance) C4'-P energy: -60.117 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -67.197 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -82.991 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1042.879391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.879391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.079391 (E_RNA) where: Base-Base interactions energy: -571.480 where: short stacking energy: -238.921 Base-Backbone interact. energy: -0.638 local terms energy: -288.961188 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1011.428889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.428889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.628889 (E_RNA) where: Base-Base interactions energy: -579.353 where: short stacking energy: -231.904 Base-Backbone interact. energy: -2.575 local terms energy: -247.700277 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -940.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.105408 (E_RNA) where: Base-Base interactions energy: -511.871 where: short stacking energy: -190.515 Base-Backbone interact. energy: 0.921 local terms energy: -248.155500 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -933.550809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.550809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750809 (E_RNA) where: Base-Base interactions energy: -535.872 where: short stacking energy: -205.632 Base-Backbone interact. energy: -1.927 local terms energy: -213.951795 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -922.102139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.102139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.302139 (E_RNA) where: Base-Base interactions energy: -521.698 where: short stacking energy: -196.969 Base-Backbone interact. energy: -1.932 local terms energy: -216.672234 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -908.164013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.164013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.964013 (E_RNA) where: Base-Base interactions energy: -502.539 where: short stacking energy: -193.135 Base-Backbone interact. energy: -0.806 local terms energy: -217.618968 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -894.021204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.021204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.621204 (E_RNA) where: Base-Base interactions energy: -502.821 where: short stacking energy: -199.016 Base-Backbone interact. energy: 2.831 local terms energy: -208.631438 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1171.597146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.597146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.197146 (E_RNA) where: Base-Base interactions energy: -698.665 where: short stacking energy: -292.496 Base-Backbone interact. energy: 0.870 local terms energy: -297.402294 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -48.670 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1095.097071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.097071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.497071 (E_RNA) where: Base-Base interactions energy: -636.645 where: short stacking energy: -257.537 Base-Backbone interact. energy: 6.213 local terms energy: -281.065224 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1111.245195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.245195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.645195 (E_RNA) where: Base-Base interactions energy: -627.614 where: short stacking energy: -256.555 Base-Backbone interact. energy: -0.965 local terms energy: -299.066357 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -81.675 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1064.581416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.581416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.381416 (E_RNA) where: Base-Base interactions energy: -580.773 where: short stacking energy: -252.490 Base-Backbone interact. energy: -0.317 local terms energy: -296.291707 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -74.918 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1028.417257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.417257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.017257 (E_RNA) where: Base-Base interactions energy: -577.935 where: short stacking energy: -224.072 Base-Backbone interact. energy: -1.538 local terms energy: -263.544053 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -964.553275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.553275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.353275 (E_RNA) where: Base-Base interactions energy: -528.164 where: short stacking energy: -202.884 Base-Backbone interact. energy: -1.967 local terms energy: -247.222063 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -942.204919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.204919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.604919 (E_RNA) where: Base-Base interactions energy: -529.872 where: short stacking energy: -202.364 Base-Backbone interact. energy: 1.731 local terms energy: -230.464115 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -926.031099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.031099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.031099 (E_RNA) where: Base-Base interactions energy: -514.595 where: short stacking energy: -202.163 Base-Backbone interact. energy: 2.515 local terms energy: -233.951859 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -898.868892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.868892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.468892 (E_RNA) where: Base-Base interactions energy: -508.269 where: short stacking energy: -190.072 Base-Backbone interact. energy: 0.020 local terms energy: -205.220562 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -890.319490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.319490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.519490 (E_RNA) where: Base-Base interactions energy: -485.824 where: short stacking energy: -194.134 Base-Backbone interact. energy: 3.824 local terms energy: -226.519684 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1168.558094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.558094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.758094 (E_RNA) where: Base-Base interactions energy: -699.316 where: short stacking energy: -271.535 Base-Backbone interact. energy: -1.544 local terms energy: -285.898278 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1135.602382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.602382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.402382 (E_RNA) where: Base-Base interactions energy: -644.779 where: short stacking energy: -268.848 Base-Backbone interact. energy: 1.163 local terms energy: -304.786531 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -80.156 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1093.214406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.214406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.014406 (E_RNA) where: Base-Base interactions energy: -629.394 where: short stacking energy: -264.900 Base-Backbone interact. energy: -0.068 local terms energy: -276.553313 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1038.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.524617 (E_RNA) where: Base-Base interactions energy: -585.107 where: short stacking energy: -244.587 Base-Backbone interact. energy: -0.712 local terms energy: -268.704959 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -991.190201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.190201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.590201 (E_RNA) where: Base-Base interactions energy: -574.554 where: short stacking energy: -222.600 Base-Backbone interact. energy: 1.625 local terms energy: -234.661727 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -183.600 (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: 285 Temperature: 1.150000 Total energy: -973.849704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.849704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.449704 (E_RNA) where: Base-Base interactions energy: -556.291 where: short stacking energy: -213.851 Base-Backbone interact. energy: -1.156 local terms energy: -231.002590 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -937.375711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.375711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.975711 (E_RNA) where: Base-Base interactions energy: -525.694 where: short stacking energy: -210.822 Base-Backbone interact. energy: -1.007 local terms energy: -225.275505 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -917.394348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.394348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.394348 (E_RNA) where: Base-Base interactions energy: -506.639 where: short stacking energy: -205.799 Base-Backbone interact. energy: -2.472 local terms energy: -228.283549 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -889.755084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.755084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.755084 (E_RNA) where: Base-Base interactions energy: -493.736 where: short stacking energy: -193.728 Base-Backbone interact. energy: -0.741 local terms energy: -215.278117 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -893.167340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.167340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.567340 (E_RNA) where: Base-Base interactions energy: -484.316 where: short stacking energy: -200.311 Base-Backbone interact. energy: -2.207 local terms energy: -223.044130 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1162.609330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.609330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.409330 (E_RNA) where: Base-Base interactions energy: -688.512 where: short stacking energy: -281.584 Base-Backbone interact. energy: -1.585 local terms energy: -294.312331 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -80.707 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1140.140938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.140938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.940938 (E_RNA) where: Base-Base interactions energy: -658.370 where: short stacking energy: -266.709 Base-Backbone interact. energy: -0.812 local terms energy: -293.758745 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1092.573296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.573296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.773296 (E_RNA) where: Base-Base interactions energy: -634.654 where: short stacking energy: -274.996 Base-Backbone interact. energy: -0.751 local terms energy: -275.368247 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1058.277860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.277860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.677860 (E_RNA) where: Base-Base interactions energy: -602.409 where: short stacking energy: -259.629 Base-Backbone interact. energy: 2.478 local terms energy: -274.747730 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -995.933030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.933030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.333030 (E_RNA) where: Base-Base interactions energy: -555.453 where: short stacking energy: -224.364 Base-Backbone interact. energy: 0.457 local terms energy: -257.337075 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1000.209854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.209854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.409854 (E_RNA) where: Base-Base interactions energy: -576.118 where: short stacking energy: -235.735 Base-Backbone interact. energy: -1.263 local terms energy: -241.028387 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -954.081486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.081486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.081486 (E_RNA) where: Base-Base interactions energy: -525.112 where: short stacking energy: -220.410 Base-Backbone interact. energy: -0.170 local terms energy: -248.799348 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -881.344880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.344880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.944880 (E_RNA) where: Base-Base interactions energy: -477.398 where: short stacking energy: -178.314 Base-Backbone interact. energy: 1.966 local terms energy: -229.512758 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -176.400 (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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -885.615969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.615969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415969 (E_RNA) where: Base-Base interactions energy: -495.203 where: short stacking energy: -185.451 Base-Backbone interact. energy: 2.645 local terms energy: -214.857095 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -898.948462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.948462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.948462 (E_RNA) where: Base-Base interactions energy: -507.925 where: short stacking energy: -195.243 Base-Backbone interact. energy: -0.563 local terms energy: -210.460246 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1161.579866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.579866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.379866 (E_RNA) where: Base-Base interactions energy: -679.246 where: short stacking energy: -280.389 Base-Backbone interact. energy: -0.767 local terms energy: -303.367011 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1144.886330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.886330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.686330 (E_RNA) where: Base-Base interactions energy: -662.734 where: short stacking energy: -283.098 Base-Backbone interact. energy: 1.740 local terms energy: -296.692544 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1114.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.046873 (E_RNA) where: Base-Base interactions energy: -645.803 where: short stacking energy: -260.752 Base-Backbone interact. energy: 0.535 local terms energy: -285.779460 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1071.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.450962 (E_RNA) where: Base-Base interactions energy: -613.179 where: short stacking energy: -248.733 Base-Backbone interact. energy: -0.482 local terms energy: -275.790255 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -983.395674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.395674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.195674 (E_RNA) where: Base-Base interactions energy: -543.462 where: short stacking energy: -216.148 Base-Backbone interact. energy: -1.989 local terms energy: -250.745162 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -960.247016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.247016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.047016 (E_RNA) where: Base-Base interactions energy: -523.981 where: short stacking energy: -209.284 Base-Backbone interact. energy: -1.620 local terms energy: -247.446703 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -959.343152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.343152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.743152 (E_RNA) where: Base-Base interactions energy: -539.669 where: short stacking energy: -204.192 Base-Backbone interact. energy: -1.851 local terms energy: -234.223302 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -956.547478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.547478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.147478 (E_RNA) where: Base-Base interactions energy: -531.917 where: short stacking energy: -202.487 Base-Backbone interact. energy: -3.663 local terms energy: -235.567508 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -862.467196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.467196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.467196 (E_RNA) where: Base-Base interactions energy: -486.735 where: short stacking energy: -174.261 Base-Backbone interact. energy: -1.520 local terms energy: -194.211895 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -882.450446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.450446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.450446 (E_RNA) where: Base-Base interactions energy: -496.367 where: short stacking energy: -182.155 Base-Backbone interact. energy: 2.023 local terms energy: -208.106074 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1175.596050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.596050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.796050 (E_RNA) where: Base-Base interactions energy: -684.534 where: short stacking energy: -280.625 Base-Backbone interact. energy: 0.480 local terms energy: -309.742435 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1122.217715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.217715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.817715 (E_RNA) where: Base-Base interactions energy: -645.254 where: short stacking energy: -286.008 Base-Backbone interact. energy: -0.372 local terms energy: -291.191042 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -84.352 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1088.139022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.139022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.339022 (E_RNA) where: Base-Base interactions energy: -632.614 where: short stacking energy: -260.845 Base-Backbone interact. energy: -0.162 local terms energy: -273.562974 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1028.831419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.831419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.231419 (E_RNA) where: Base-Base interactions energy: -573.021 where: short stacking energy: -237.050 Base-Backbone interact. energy: -1.307 local terms energy: -270.903920 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -997.290549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.290549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.090549 (E_RNA) where: Base-Base interactions energy: -559.363 where: short stacking energy: -224.059 Base-Backbone interact. energy: 3.054 local terms energy: -262.781322 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -988.729078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.729078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.129078 (E_RNA) where: Base-Base interactions energy: -560.432 where: short stacking energy: -221.901 Base-Backbone interact. energy: -1.061 local terms energy: -243.635831 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -981.377342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.377342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.777342 (E_RNA) where: Base-Base interactions energy: -555.998 where: short stacking energy: -246.933 Base-Backbone interact. energy: -1.762 local terms energy: -240.017691 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -950.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.581008 (E_RNA) where: Base-Base interactions energy: -527.068 where: short stacking energy: -202.313 Base-Backbone interact. energy: -0.081 local terms energy: -241.432315 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -901.097418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.497418 (E_RNA) where: Base-Base interactions energy: -510.362 where: short stacking energy: -200.913 Base-Backbone interact. energy: 1.503 local terms energy: -208.638372 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -862.548330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.548330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.548330 (E_RNA) where: Base-Base interactions energy: -473.097 where: short stacking energy: -183.745 Base-Backbone interact. energy: -1.655 local terms energy: -207.796312 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1167.152021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.152021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.552021 (E_RNA) where: Base-Base interactions energy: -679.255 where: short stacking energy: -283.856 Base-Backbone interact. energy: -0.281 local terms energy: -313.015751 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -71.266 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1106.820415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.820415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.620415 (E_RNA) where: Base-Base interactions energy: -625.015 where: short stacking energy: -268.624 Base-Backbone interact. energy: 3.106 local terms energy: -297.711048 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: -187.200 (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: 289 Temperature: 1.000000 Total energy: -1123.623140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.623140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.423140 (E_RNA) where: Base-Base interactions energy: -628.384 where: short stacking energy: -285.380 Base-Backbone interact. energy: -0.613 local terms energy: -307.426754 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -65.655 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -81.863 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1036.539339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.539339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.139339 (E_RNA) where: Base-Base interactions energy: -593.334 where: short stacking energy: -234.417 Base-Backbone interact. energy: -0.048 local terms energy: -257.756883 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -985.449589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.449589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.849589 (E_RNA) where: Base-Base interactions energy: -546.366 where: short stacking energy: -228.586 Base-Backbone interact. energy: -0.589 local terms energy: -254.894355 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -985.747308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.747308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.547308 (E_RNA) where: Base-Base interactions energy: -555.939 where: short stacking energy: -227.499 Base-Backbone interact. energy: -0.778 local terms energy: -241.830621 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -991.599599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.599599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.999599 (E_RNA) where: Base-Base interactions energy: -553.171 where: short stacking energy: -221.696 Base-Backbone interact. energy: -1.981 local terms energy: -252.847292 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -920.136682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.536682 (E_RNA) where: Base-Base interactions energy: -502.046 where: short stacking energy: -193.808 Base-Backbone interact. energy: -3.468 local terms energy: -231.022360 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -903.870842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.870842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.270842 (E_RNA) where: Base-Base interactions energy: -501.160 where: short stacking energy: -189.390 Base-Backbone interact. energy: -0.474 local terms energy: -218.636585 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -863.040423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.040423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.240423 (E_RNA) where: Base-Base interactions energy: -483.326 where: short stacking energy: -183.786 Base-Backbone interact. energy: -2.016 local terms energy: -195.898353 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1156.970796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.970796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.770796 (E_RNA) where: Base-Base interactions energy: -685.521 where: short stacking energy: -271.374 Base-Backbone interact. energy: -1.055 local terms energy: -292.194997 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -74.625 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1100.915423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.915423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.715423 (E_RNA) where: Base-Base interactions energy: -632.667 where: short stacking energy: -252.811 Base-Backbone interact. energy: -1.756 local terms energy: -279.292709 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: -187.200 (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: 290 Temperature: 1.000000 Total energy: -1112.322694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.122694 (E_RNA) where: Base-Base interactions energy: -642.559 where: short stacking energy: -262.383 Base-Backbone interact. energy: 0.540 local terms energy: -283.104013 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1027.694201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.694201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.894201 (E_RNA) where: Base-Base interactions energy: -571.515 where: short stacking energy: -232.574 Base-Backbone interact. energy: -0.852 local terms energy: -273.526790 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -991.971890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.971890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.171890 (E_RNA) where: Base-Base interactions energy: -565.899 where: short stacking energy: -219.004 Base-Backbone interact. energy: 0.236 local terms energy: -244.509452 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -977.184742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.184742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.584742 (E_RNA) where: Base-Base interactions energy: -556.535 where: short stacking energy: -216.147 Base-Backbone interact. energy: -2.564 local terms energy: -234.485558 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -939.524246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.524246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.124246 (E_RNA) where: Base-Base interactions energy: -537.870 where: short stacking energy: -215.612 Base-Backbone interact. energy: -1.807 local terms energy: -223.447057 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -920.865429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.865429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.065429 (E_RNA) where: Base-Base interactions energy: -497.702 where: short stacking energy: -204.167 Base-Backbone interact. energy: -0.354 local terms energy: -241.009317 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -887.257189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.257189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.457189 (E_RNA) where: Base-Base interactions energy: -490.471 where: short stacking energy: -190.110 Base-Backbone interact. energy: 1.189 local terms energy: -216.175245 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -877.807097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.807097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.407097 (E_RNA) where: Base-Base interactions energy: -481.214 where: short stacking energy: -182.932 Base-Backbone interact. energy: 3.355 local terms energy: -223.548285 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1156.907012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.907012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.507012 (E_RNA) where: Base-Base interactions energy: -663.764 where: short stacking energy: -279.344 Base-Backbone interact. energy: -0.415 local terms energy: -316.328179 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -65.671 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -79.960 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1086.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.892225 (E_RNA) where: Base-Base interactions energy: -626.968 where: short stacking energy: -251.819 Base-Backbone interact. energy: -0.775 local terms energy: -271.148826 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -187.200 (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: 291 Temperature: 1.000000 Total energy: -1120.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.720497 (E_RNA) where: Base-Base interactions energy: -632.295 where: short stacking energy: -250.364 Base-Backbone interact. energy: -0.850 local terms energy: -303.575290 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -67.441 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -80.056 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1019.847143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.847143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.247143 (E_RNA) where: Base-Base interactions energy: -590.082 where: short stacking energy: -229.006 Base-Backbone interact. energy: -0.825 local terms energy: -245.339344 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1020.303590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.303590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.103590 (E_RNA) where: Base-Base interactions energy: -571.312 where: short stacking energy: -234.360 Base-Backbone interact. energy: 0.788 local terms energy: -262.579862 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -944.874977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.874977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.274977 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -220.173 Base-Backbone interact. energy: -1.137 local terms energy: -227.977787 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -952.764716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.764716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.764716 (E_RNA) where: Base-Base interactions energy: -519.590 where: short stacking energy: -208.578 Base-Backbone interact. energy: -2.287 local terms energy: -250.887622 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -911.746176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.746176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.346176 (E_RNA) where: Base-Base interactions energy: -520.825 where: short stacking energy: -200.993 Base-Backbone interact. energy: -0.497 local terms energy: -205.024776 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: -185.400 (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: 291 Temperature: 1.300000 Total energy: -905.791594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.791594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.591594 (E_RNA) where: Base-Base interactions energy: -513.638 where: short stacking energy: -204.700 Base-Backbone interact. energy: 1.835 local terms energy: -215.788844 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -872.191517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.191517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.791517 (E_RNA) where: Base-Base interactions energy: -481.424 where: short stacking energy: -172.264 Base-Backbone interact. energy: 0.473 local terms energy: -205.840790 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1160.059291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.059291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.059291 (E_RNA) where: Base-Base interactions energy: -687.723 where: short stacking energy: -286.532 Base-Backbone interact. energy: -1.137 local terms energy: -291.199114 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1111.419619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.419619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.019619 (E_RNA) where: Base-Base interactions energy: -638.781 where: short stacking energy: -253.294 Base-Backbone interact. energy: 0.661 local terms energy: -287.899016 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -77.451 Dist. restrs. and SS energy: -185.400 (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: 292 Temperature: 1.000000 Total energy: -1121.851573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.851573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.251573 (E_RNA) where: Base-Base interactions energy: -645.736 where: short stacking energy: -273.058 Base-Backbone interact. energy: -1.144 local terms energy: -291.371739 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1048.296175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.296175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.096175 (E_RNA) where: Base-Base interactions energy: -603.542 where: short stacking energy: -235.360 Base-Backbone interact. energy: -1.772 local terms energy: -255.781279 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -974.642983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.642983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.442983 (E_RNA) where: Base-Base interactions energy: -538.440 where: short stacking energy: -220.995 Base-Backbone interact. energy: 2.764 local terms energy: -251.766689 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -979.289097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.289097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.489097 (E_RNA) where: Base-Base interactions energy: -564.110 where: short stacking energy: -226.205 Base-Backbone interact. energy: -0.239 local terms energy: -233.140714 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -954.274299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.274299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.674299 (E_RNA) where: Base-Base interactions energy: -523.765 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.978 local terms energy: -245.931833 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -911.994561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.994561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.794561 (E_RNA) where: Base-Base interactions energy: -499.874 where: short stacking energy: -195.397 Base-Backbone interact. energy: -1.523 local terms energy: -223.397967 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -897.885311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.885311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.485311 (E_RNA) where: Base-Base interactions energy: -494.103 where: short stacking energy: -207.590 Base-Backbone interact. energy: 0.280 local terms energy: -227.663281 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -879.022619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.022619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.622619 (E_RNA) where: Base-Base interactions energy: -501.714 where: short stacking energy: -176.012 Base-Backbone interact. energy: 2.145 local terms energy: -194.053035 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1168.815424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.815424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.815424 (E_RNA) where: Base-Base interactions energy: -683.184 where: short stacking energy: -280.366 Base-Backbone interact. energy: -2.746 local terms energy: -302.885256 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1142.632410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.632410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.432410 (E_RNA) where: Base-Base interactions energy: -646.777 where: short stacking energy: -273.894 Base-Backbone interact. energy: -0.174 local terms energy: -308.480953 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1109.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.137809 (E_RNA) where: Base-Base interactions energy: -638.439 where: short stacking energy: -253.177 Base-Backbone interact. energy: 4.030 local terms energy: -287.728505 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1050.031929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.031929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.831929 (E_RNA) where: Base-Base interactions energy: -588.941 where: short stacking energy: -226.638 Base-Backbone interact. energy: -0.957 local terms energy: -272.933646 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -985.510991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.510991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.910991 (E_RNA) where: Base-Base interactions energy: -539.229 where: short stacking energy: -211.795 Base-Backbone interact. energy: -0.986 local terms energy: -261.696628 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -989.794914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.794914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.594914 (E_RNA) where: Base-Base interactions energy: -555.845 where: short stacking energy: -221.973 Base-Backbone interact. energy: 0.485 local terms energy: -247.235015 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -963.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.775718 (E_RNA) where: Base-Base interactions energy: -541.372 where: short stacking energy: -206.354 Base-Backbone interact. energy: -1.925 local terms energy: -233.478742 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -911.369170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.369170 (E_RNA) where: Base-Base interactions energy: -505.586 where: short stacking energy: -186.997 Base-Backbone interact. energy: 1.640 local terms energy: -227.422969 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -917.921662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.921662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.321662 (E_RNA) where: Base-Base interactions energy: -519.063 where: short stacking energy: -198.646 Base-Backbone interact. energy: 1.375 local terms energy: -216.633763 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -869.165874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.165874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.365874 (E_RNA) where: Base-Base interactions energy: -485.430 where: short stacking energy: -189.998 Base-Backbone interact. energy: -0.688 local terms energy: -201.247514 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1173.799141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.799141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.599141 (E_RNA) where: Base-Base interactions energy: -682.565 where: short stacking energy: -289.307 Base-Backbone interact. energy: -0.717 local terms energy: -312.317523 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -62.737 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1149.515104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.515104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.115104 (E_RNA) where: Base-Base interactions energy: -655.310 where: short stacking energy: -284.204 Base-Backbone interact. energy: 0.187 local terms energy: -308.992027 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1099.772028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.772028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.172028 (E_RNA) where: Base-Base interactions energy: -629.161 where: short stacking energy: -256.273 Base-Backbone interact. energy: -0.247 local terms energy: -286.763900 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1032.264497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.264497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.664497 (E_RNA) where: Base-Base interactions energy: -604.056 where: short stacking energy: -232.745 Base-Backbone interact. energy: -1.787 local terms energy: -242.821664 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1019.470738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.470738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.670738 (E_RNA) where: Base-Base interactions energy: -565.925 where: short stacking energy: -225.583 Base-Backbone interact. energy: -0.036 local terms energy: -271.709750 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -962.255561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.255561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.655561 (E_RNA) where: Base-Base interactions energy: -536.625 where: short stacking energy: -212.716 Base-Backbone interact. energy: -0.815 local terms energy: -241.215612 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -971.456531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.456531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.656531 (E_RNA) where: Base-Base interactions energy: -551.369 where: short stacking energy: -227.545 Base-Backbone interact. energy: -2.019 local terms energy: -236.267670 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -927.615725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.015725 (E_RNA) where: Base-Base interactions energy: -517.850 where: short stacking energy: -201.554 Base-Backbone interact. energy: -0.156 local terms energy: -226.009983 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -882.419152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.419152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.419152 (E_RNA) where: Base-Base interactions energy: -474.524 where: short stacking energy: -189.897 Base-Backbone interact. energy: 3.026 local terms energy: -230.921856 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -59.016 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -870.812884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.812884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.012884 (E_RNA) where: Base-Base interactions energy: -479.436 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.149 local terms energy: -209.428247 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1162.277982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.277982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.077982 (E_RNA) where: Base-Base interactions energy: -684.821 where: short stacking energy: -277.566 Base-Backbone interact. energy: 1.970 local terms energy: -301.226751 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1136.273444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.273444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.873444 (E_RNA) where: Base-Base interactions energy: -658.301 where: short stacking energy: -264.381 Base-Backbone interact. energy: 0.844 local terms energy: -293.416735 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1102.114745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.114745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.714745 (E_RNA) where: Base-Base interactions energy: -617.710 where: short stacking energy: -254.805 Base-Backbone interact. energy: 0.649 local terms energy: -299.653015 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1073.342283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.342283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.942283 (E_RNA) where: Base-Base interactions energy: -624.392 where: short stacking energy: -241.200 Base-Backbone interact. energy: -0.087 local terms energy: -263.462911 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1010.827056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.827056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.427056 (E_RNA) where: Base-Base interactions energy: -557.797 where: short stacking energy: -228.881 Base-Backbone interact. energy: -0.058 local terms energy: -267.572448 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -185.400 (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: 295 Temperature: 1.150000 Total energy: -966.768550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.768550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.368550 (E_RNA) where: Base-Base interactions energy: -558.721 where: short stacking energy: -216.230 Base-Backbone interact. energy: 3.542 local terms energy: -226.189534 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -943.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.568447 (E_RNA) where: Base-Base interactions energy: -531.201 where: short stacking energy: -206.745 Base-Backbone interact. energy: 1.706 local terms energy: -227.073345 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -908.448184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.448184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.048184 (E_RNA) where: Base-Base interactions energy: -499.942 where: short stacking energy: -202.237 Base-Backbone interact. energy: 3.637 local terms energy: -226.743548 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: -185.400 (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: 295 Temperature: 1.300000 Total energy: -890.629849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.629849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.029849 (E_RNA) where: Base-Base interactions energy: -490.191 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.188 local terms energy: -216.650481 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: -183.600 (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: 295 Temperature: 1.350000 Total energy: -882.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.924959 (E_RNA) where: Base-Base interactions energy: -497.114 where: short stacking energy: -203.036 Base-Backbone interact. energy: 4.292 local terms energy: -210.103519 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1168.448615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.448615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.848615 (E_RNA) where: Base-Base interactions energy: -680.565 where: short stacking energy: -277.565 Base-Backbone interact. energy: -1.748 local terms energy: -302.535602 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1139.342576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.342576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.342576 (E_RNA) where: Base-Base interactions energy: -682.695 where: short stacking energy: -272.228 Base-Backbone interact. energy: -1.106 local terms energy: -275.541235 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1090.657206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.657206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.657206 (E_RNA) where: Base-Base interactions energy: -632.055 where: short stacking energy: -259.423 Base-Backbone interact. energy: -1.314 local terms energy: -277.288433 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1091.820329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.820329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.420329 (E_RNA) where: Base-Base interactions energy: -627.556 where: short stacking energy: -260.808 Base-Backbone interact. energy: -0.521 local terms energy: -278.343420 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1014.865832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.865832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.665832 (E_RNA) where: Base-Base interactions energy: -560.916 where: short stacking energy: -232.221 Base-Backbone interact. energy: 1.007 local terms energy: -267.756259 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -955.880676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.880676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.480676 (E_RNA) where: Base-Base interactions energy: -549.740 where: short stacking energy: -215.112 Base-Backbone interact. energy: 1.134 local terms energy: -221.874886 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -942.105465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.105465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.705465 (E_RNA) where: Base-Base interactions energy: -520.859 where: short stacking energy: -217.621 Base-Backbone interact. energy: 0.991 local terms energy: -236.837252 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -909.625691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.625691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.825691 (E_RNA) where: Base-Base interactions energy: -501.073 where: short stacking energy: -190.889 Base-Backbone interact. energy: 0.442 local terms energy: -227.194000 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -904.182923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.182923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.582923 (E_RNA) where: Base-Base interactions energy: -499.054 where: short stacking energy: -200.698 Base-Backbone interact. energy: 2.863 local terms energy: -224.392641 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -857.298566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.298566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.698566 (E_RNA) where: Base-Base interactions energy: -464.691 where: short stacking energy: -164.377 Base-Backbone interact. energy: -1.497 local terms energy: -207.511053 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1160.797865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.797865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.597865 (E_RNA) where: Base-Base interactions energy: -674.258 where: short stacking energy: -266.444 Base-Backbone interact. energy: -1.144 local terms energy: -298.195531 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -81.280 Dist. restrs. and SS energy: -187.200 (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: 297 Temperature: 0.950000 Total energy: -1166.685523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.685523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.485523 (E_RNA) where: Base-Base interactions energy: -685.937 where: short stacking energy: -288.037 Base-Backbone interact. energy: -1.310 local terms energy: -301.238153 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1081.050893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.050893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.850893 (E_RNA) where: Base-Base interactions energy: -612.325 where: short stacking energy: -238.382 Base-Backbone interact. energy: -2.026 local terms energy: -279.499463 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: -187.200 (S_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: 297 Temperature: 1.050000 Total energy: -1084.164229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.164229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.764229 (E_RNA) where: Base-Base interactions energy: -617.249 where: short stacking energy: -250.444 Base-Backbone interact. energy: -1.660 local terms energy: -279.854996 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1015.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.703135 (E_RNA) where: Base-Base interactions energy: -563.968 where: short stacking energy: -250.027 Base-Backbone interact. energy: -0.283 local terms energy: -273.452297 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -953.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.247970 (E_RNA) where: Base-Base interactions energy: -524.790 where: short stacking energy: -205.465 Base-Backbone interact. energy: -0.917 local terms energy: -242.541132 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -979.767850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.767850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.367850 (E_RNA) where: Base-Base interactions energy: -545.319 where: short stacking energy: -212.388 Base-Backbone interact. energy: 0.552 local terms energy: -249.600526 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -905.781162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.781162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.381162 (E_RNA) where: Base-Base interactions energy: -492.767 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.243 local terms energy: -227.370992 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -864.932978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.932978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.532978 (E_RNA) where: Base-Base interactions energy: -476.112 where: short stacking energy: -178.511 Base-Backbone interact. energy: 1.314 local terms energy: -204.735576 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -886.116467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.116467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.716467 (E_RNA) where: Base-Base interactions energy: -483.055 where: short stacking energy: -185.421 Base-Backbone interact. energy: -0.484 local terms energy: -217.177380 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1172.530536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.530536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.130536 (E_RNA) where: Base-Base interactions energy: -684.729 where: short stacking energy: -280.289 Base-Backbone interact. energy: 0.462 local terms energy: -311.864050 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -67.733 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -81.609 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1142.532177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.532177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.132177 (E_RNA) where: Base-Base interactions energy: -639.280 where: short stacking energy: -260.380 Base-Backbone interact. energy: -1.050 local terms energy: -316.801962 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -79.734 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1091.723029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.723029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.523029 (E_RNA) where: Base-Base interactions energy: -622.344 where: short stacking energy: -259.364 Base-Backbone interact. energy: -0.044 local terms energy: -282.134761 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: -187.200 (S_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: 298 Temperature: 1.050000 Total energy: -1074.424107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.624107 (E_RNA) where: Base-Base interactions energy: -617.936 where: short stacking energy: -262.010 Base-Backbone interact. energy: -1.467 local terms energy: -273.221645 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1024.657907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.657907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.857907 (E_RNA) where: Base-Base interactions energy: -564.592 where: short stacking energy: -239.606 Base-Backbone interact. energy: -1.532 local terms energy: -276.733349 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -964.496195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.496195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.896195 (E_RNA) where: Base-Base interactions energy: -548.200 where: short stacking energy: -223.101 Base-Backbone interact. energy: -1.357 local terms energy: -231.338523 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -966.276461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.276461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.676461 (E_RNA) where: Base-Base interactions energy: -542.337 where: short stacking energy: -231.727 Base-Backbone interact. energy: -0.290 local terms energy: -240.049520 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -891.831931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.831931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.831931 (E_RNA) where: Base-Base interactions energy: -483.446 where: short stacking energy: -208.283 Base-Backbone interact. energy: 3.288 local terms energy: -240.673923 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -878.941444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.941444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.141444 (E_RNA) where: Base-Base interactions energy: -480.939 where: short stacking energy: -200.979 Base-Backbone interact. energy: -0.251 local terms energy: -215.952003 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -870.013299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.013299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.213299 (E_RNA) where: Base-Base interactions energy: -488.873 where: short stacking energy: -183.992 Base-Backbone interact. energy: 1.199 local terms energy: -200.538583 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1180.092836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.092836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.092836 (E_RNA) where: Base-Base interactions energy: -688.178 where: short stacking energy: -299.292 Base-Backbone interact. energy: -2.651 local terms energy: -309.263503 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -78.830 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1147.377611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.377611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.777611 (E_RNA) where: Base-Base interactions energy: -654.694 where: short stacking energy: -274.938 Base-Backbone interact. energy: -0.487 local terms energy: -308.595920 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -57.052 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1073.522804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.522804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.122804 (E_RNA) where: Base-Base interactions energy: -614.494 where: short stacking energy: -247.324 Base-Backbone interact. energy: -1.132 local terms energy: -272.497101 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1077.534185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.734185 (E_RNA) where: Base-Base interactions energy: -625.256 where: short stacking energy: -244.263 Base-Backbone interact. energy: 0.250 local terms energy: -270.728040 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1017.833265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.233265 (E_RNA) where: Base-Base interactions energy: -563.160 where: short stacking energy: -222.210 Base-Backbone interact. energy: -0.445 local terms energy: -270.629019 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -966.689473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.689473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.089473 (E_RNA) where: Base-Base interactions energy: -527.428 where: short stacking energy: -207.544 Base-Backbone interact. energy: -1.742 local terms energy: -253.919491 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -938.226248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.226248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.826248 (E_RNA) where: Base-Base interactions energy: -541.694 where: short stacking energy: -204.437 Base-Backbone interact. energy: -1.320 local terms energy: -209.811719 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -920.823035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.823035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.423035 (E_RNA) where: Base-Base interactions energy: -515.971 where: short stacking energy: -210.900 Base-Backbone interact. energy: -0.303 local terms energy: -219.148895 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -859.649170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.649170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.249170 (E_RNA) where: Base-Base interactions energy: -475.069 where: short stacking energy: -186.808 Base-Backbone interact. energy: 0.140 local terms energy: -208.320700 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -874.074135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.074135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.274135 (E_RNA) where: Base-Base interactions energy: -476.004 where: short stacking energy: -171.872 Base-Backbone interact. energy: -1.470 local terms energy: -223.799951 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1180.174779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.174779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.974779 (E_RNA) where: Base-Base interactions energy: -698.653 where: short stacking energy: -279.542 Base-Backbone interact. energy: -1.132 local terms energy: -302.189765 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1130.592322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.592322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.392322 (E_RNA) where: Base-Base interactions energy: -642.963 where: short stacking energy: -261.460 Base-Backbone interact. energy: -0.902 local terms energy: -299.526722 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1085.047275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.047275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.447275 (E_RNA) where: Base-Base interactions energy: -622.048 where: short stacking energy: -257.214 Base-Backbone interact. energy: -0.032 local terms energy: -279.366586 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1038.828292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.828292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.028292 (E_RNA) where: Base-Base interactions energy: -600.518 where: short stacking energy: -231.044 Base-Backbone interact. energy: -0.594 local terms energy: -255.916736 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1021.364489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.364489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.564489 (E_RNA) where: Base-Base interactions energy: -567.512 where: short stacking energy: -244.605 Base-Backbone interact. energy: -0.192 local terms energy: -271.861149 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -962.416913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.816913 (E_RNA) where: Base-Base interactions energy: -542.740 where: short stacking energy: -220.275 Base-Backbone interact. energy: -0.808 local terms energy: -235.269274 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -926.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.350449 (E_RNA) where: Base-Base interactions energy: -511.549 where: short stacking energy: -202.762 Base-Backbone interact. energy: -1.911 local terms energy: -227.890292 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -932.354020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.354020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.954020 (E_RNA) where: Base-Base interactions energy: -504.649 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.989 local terms energy: -241.315939 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -906.522251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.522251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.922251 (E_RNA) where: Base-Base interactions energy: -493.618 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.643 local terms energy: -227.661705 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -859.886702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.886702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.086702 (E_RNA) where: Base-Base interactions energy: -478.423 where: short stacking energy: -179.845 Base-Backbone interact. energy: 1.611 local terms energy: -201.275312 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1174.283134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.283134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.283134 (E_RNA) where: Base-Base interactions energy: -677.798 where: short stacking energy: -266.996 Base-Backbone interact. energy: -1.141 local terms energy: -315.344459 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1131.122090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.122090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.722090 (E_RNA) where: Base-Base interactions energy: -649.958 where: short stacking energy: -275.455 Base-Backbone interact. energy: -1.557 local terms energy: -294.207013 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1094.194093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.194093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.794093 (E_RNA) where: Base-Base interactions energy: -638.406 where: short stacking energy: -267.577 Base-Backbone interact. energy: -1.902 local terms energy: -268.486214 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1020.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.406933 (E_RNA) where: Base-Base interactions energy: -567.867 where: short stacking energy: -229.889 Base-Backbone interact. energy: -1.054 local terms energy: -267.485726 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -62.569 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1046.748516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.748516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.148516 (E_RNA) where: Base-Base interactions energy: -597.807 where: short stacking energy: -250.712 Base-Backbone interact. energy: -0.699 local terms energy: -264.642110 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -73.152 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -977.023091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.023091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.623091 (E_RNA) where: Base-Base interactions energy: -527.305 where: short stacking energy: -216.457 Base-Backbone interact. energy: 0.620 local terms energy: -264.938615 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -951.498479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.498479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.298479 (E_RNA) where: Base-Base interactions energy: -535.129 where: short stacking energy: -209.350 Base-Backbone interact. energy: -0.533 local terms energy: -228.636628 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -954.536248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.536248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.936248 (E_RNA) where: Base-Base interactions energy: -528.284 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.719 local terms energy: -241.933514 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -888.164816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.164816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.964816 (E_RNA) where: Base-Base interactions energy: -477.559 where: short stacking energy: -179.285 Base-Backbone interact. energy: -0.520 local terms energy: -231.885776 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -857.456822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.456822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.056822 (E_RNA) where: Base-Base interactions energy: -461.224 where: short stacking energy: -168.513 Base-Backbone interact. energy: -1.717 local terms energy: -209.115875 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1144.155111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.155111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.755111 (E_RNA) where: Base-Base interactions energy: -650.139 where: short stacking energy: -277.492 Base-Backbone interact. energy: 0.509 local terms energy: -309.124193 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1157.262827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.262827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.262827 (E_RNA) where: Base-Base interactions energy: -672.454 where: short stacking energy: -274.899 Base-Backbone interact. energy: -0.552 local terms energy: -304.256437 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: -180.000 (S_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: 302 Temperature: 1.000000 Total energy: -1081.807190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.807190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.207190 (E_RNA) where: Base-Base interactions energy: -615.536 where: short stacking energy: -239.691 Base-Backbone interact. energy: -1.779 local terms energy: -280.892570 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1044.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.063032 (E_RNA) where: Base-Base interactions energy: -608.720 where: short stacking energy: -248.540 Base-Backbone interact. energy: 4.598 local terms energy: -259.940583 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -961.395244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.395244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.595244 (E_RNA) where: Base-Base interactions energy: -533.515 where: short stacking energy: -206.807 Base-Backbone interact. energy: 2.114 local terms energy: -248.193850 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -56.151 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1017.588674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.588674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.788674 (E_RNA) where: Base-Base interactions energy: -574.437 where: short stacking energy: -245.653 Base-Backbone interact. energy: -0.689 local terms energy: -260.662740 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -944.692917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.692917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.492917 (E_RNA) where: Base-Base interactions energy: -522.333 where: short stacking energy: -200.434 Base-Backbone interact. energy: -0.484 local terms energy: -234.676884 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -941.527566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.527566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.127566 (E_RNA) where: Base-Base interactions energy: -539.516 where: short stacking energy: -219.635 Base-Backbone interact. energy: -0.476 local terms energy: -216.135387 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -888.107921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.107921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.907921 (E_RNA) where: Base-Base interactions energy: -507.200 where: short stacking energy: -194.941 Base-Backbone interact. energy: 1.154 local terms energy: -203.861982 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -880.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.633619 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.901 local terms energy: -214.958914 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1155.325725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.325725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.125725 (E_RNA) where: Base-Base interactions energy: -658.192 where: short stacking energy: -283.759 Base-Backbone interact. energy: 0.671 local terms energy: -310.604653 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: -187.200 (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: 303 Temperature: 0.950000 Total energy: -1137.704013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.704013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.504013 (E_RNA) where: Base-Base interactions energy: -666.234 where: short stacking energy: -265.055 Base-Backbone interact. energy: 0.393 local terms energy: -293.663327 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1091.929558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.929558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.129558 (E_RNA) where: Base-Base interactions energy: -614.417 where: short stacking energy: -262.609 Base-Backbone interact. energy: -1.485 local terms energy: -294.227351 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1047.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.472458 (E_RNA) where: Base-Base interactions energy: -592.483 where: short stacking energy: -242.246 Base-Backbone interact. energy: -1.815 local terms energy: -268.174181 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: -185.400 (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: 303 Temperature: 1.100000 Total energy: -991.453869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.453869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.853869 (E_RNA) where: Base-Base interactions energy: -562.983 where: short stacking energy: -222.227 Base-Backbone interact. energy: -2.047 local terms energy: -242.824456 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1000.137109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.137109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.337109 (E_RNA) where: Base-Base interactions energy: -558.281 where: short stacking energy: -228.328 Base-Backbone interact. energy: 0.757 local terms energy: -260.813340 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -65.507 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -946.118311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.118311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.918311 (E_RNA) where: Base-Base interactions energy: -542.233 where: short stacking energy: -211.346 Base-Backbone interact. energy: -0.980 local terms energy: -224.704756 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -884.552907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.552907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.752907 (E_RNA) where: Base-Base interactions energy: -483.451 where: short stacking energy: -189.937 Base-Backbone interact. energy: -0.360 local terms energy: -218.941545 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -905.527449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.527449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.927449 (E_RNA) where: Base-Base interactions energy: -497.153 where: short stacking energy: -189.400 Base-Backbone interact. energy: -1.274 local terms energy: -223.500528 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: -183.600 (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: 303 Temperature: 1.350000 Total energy: -856.475767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.475767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.075767 (E_RNA) where: Base-Base interactions energy: -477.666 where: short stacking energy: -181.571 Base-Backbone interact. energy: 2.280 local terms energy: -204.690170 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1159.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.498121 (E_RNA) where: Base-Base interactions energy: -661.245 where: short stacking energy: -288.781 Base-Backbone interact. energy: -3.813 local terms energy: -307.439349 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -70.655 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -85.536 Dist. restrs. and SS energy: -187.200 (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: 304 Temperature: 0.950000 Total energy: -1154.096256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.096256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.296256 (E_RNA) where: Base-Base interactions energy: -680.164 where: short stacking energy: -277.101 Base-Backbone interact. energy: -1.781 local terms energy: -290.350918 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -83.383 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1100.101054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.101054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.901054 (E_RNA) where: Base-Base interactions energy: -631.494 where: short stacking energy: -261.000 Base-Backbone interact. energy: -2.155 local terms energy: -279.251955 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1027.190910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.190910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.790910 (E_RNA) where: Base-Base interactions energy: -595.436 where: short stacking energy: -221.558 Base-Backbone interact. energy: -0.478 local terms energy: -245.876701 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1019.938016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.938016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.338016 (E_RNA) where: Base-Base interactions energy: -570.254 where: short stacking energy: -228.745 Base-Backbone interact. energy: -0.923 local terms energy: -265.160630 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -955.523629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.523629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.323629 (E_RNA) where: Base-Base interactions energy: -528.570 where: short stacking energy: -213.785 Base-Backbone interact. energy: 0.228 local terms energy: -239.981582 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -962.600135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.600135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.000135 (E_RNA) where: Base-Base interactions energy: -535.824 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.438 local terms energy: -242.738720 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -911.078349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.078349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.278349 (E_RNA) where: Base-Base interactions energy: -499.160 where: short stacking energy: -184.788 Base-Backbone interact. energy: 2.643 local terms energy: -232.761848 where: bonds (distance) C4'-P energy: -57.631 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -883.153093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.153093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.953093 (E_RNA) where: Base-Base interactions energy: -490.791 where: short stacking energy: -182.075 Base-Backbone interact. energy: 1.112 local terms energy: -215.274398 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -905.679984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.679984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.679984 (E_RNA) where: Base-Base interactions energy: -505.111 where: short stacking energy: -184.785 Base-Backbone interact. energy: -0.706 local terms energy: -219.863126 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1171.471117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.471117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.871117 (E_RNA) where: Base-Base interactions energy: -674.342 where: short stacking energy: -275.244 Base-Backbone interact. energy: -1.484 local terms energy: -312.045398 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -85.322 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1152.582485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.582485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.182485 (E_RNA) where: Base-Base interactions energy: -662.063 where: short stacking energy: -280.942 Base-Backbone interact. energy: -0.558 local terms energy: -313.561349 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1108.669117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.669117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.069117 (E_RNA) where: Base-Base interactions energy: -643.136 where: short stacking energy: -267.541 Base-Backbone interact. energy: 0.986 local terms energy: -282.918405 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1023.151287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.151287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.751287 (E_RNA) where: Base-Base interactions energy: -576.256 where: short stacking energy: -224.922 Base-Backbone interact. energy: -0.452 local terms energy: -261.043389 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1032.768772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.768772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.168772 (E_RNA) where: Base-Base interactions energy: -572.867 where: short stacking energy: -246.094 Base-Backbone interact. energy: -0.512 local terms energy: -275.790130 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -49.314 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1021.388600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.388600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.188600 (E_RNA) where: Base-Base interactions energy: -590.345 where: short stacking energy: -236.183 Base-Backbone interact. energy: -0.760 local terms energy: -243.083936 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -938.323893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.323893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.723893 (E_RNA) where: Base-Base interactions energy: -508.063 where: short stacking energy: -208.278 Base-Backbone interact. energy: -0.607 local terms energy: -246.053500 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -917.676620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.676620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.076620 (E_RNA) where: Base-Base interactions energy: -522.146 where: short stacking energy: -215.072 Base-Backbone interact. energy: 0.756 local terms energy: -212.687193 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -868.841216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.841216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.841216 (E_RNA) where: Base-Base interactions energy: -482.666 where: short stacking energy: -188.202 Base-Backbone interact. energy: -1.089 local terms energy: -205.085596 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -880.095845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.095845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.295845 (E_RNA) where: Base-Base interactions energy: -500.180 where: short stacking energy: -202.079 Base-Backbone interact. energy: 1.149 local terms energy: -208.264738 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1155.698853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.698853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.498853 (E_RNA) where: Base-Base interactions energy: -680.897 where: short stacking energy: -282.562 Base-Backbone interact. energy: 1.526 local terms energy: -298.127287 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1123.007560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.007560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.607560 (E_RNA) where: Base-Base interactions energy: -639.007 where: short stacking energy: -272.837 Base-Backbone interact. energy: 0.227 local terms energy: -298.826810 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1107.471971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.471971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.271971 (E_RNA) where: Base-Base interactions energy: -651.650 where: short stacking energy: -266.282 Base-Backbone interact. energy: 0.746 local terms energy: -269.368468 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1039.209055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.209055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.009055 (E_RNA) where: Base-Base interactions energy: -591.148 where: short stacking energy: -235.636 Base-Backbone interact. energy: -0.911 local terms energy: -259.950227 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: -187.200 (S_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: 306 Temperature: 1.100000 Total energy: -1013.632521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.032521 (E_RNA) where: Base-Base interactions energy: -579.212 where: short stacking energy: -230.781 Base-Backbone interact. energy: -1.379 local terms energy: -249.441568 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1001.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.557026 (E_RNA) where: Base-Base interactions energy: -565.007 where: short stacking energy: -228.801 Base-Backbone interact. energy: -0.151 local terms energy: -252.399541 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -954.150986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.150986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.750986 (E_RNA) where: Base-Base interactions energy: -547.117 where: short stacking energy: -211.273 Base-Backbone interact. energy: -0.439 local terms energy: -221.194606 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -904.314990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.314990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.714990 (E_RNA) where: Base-Base interactions energy: -504.286 where: short stacking energy: -195.766 Base-Backbone interact. energy: 3.550 local terms energy: -219.979438 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -879.570387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.570387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.370387 (E_RNA) where: Base-Base interactions energy: -499.190 where: short stacking energy: -192.344 Base-Backbone interact. energy: 0.209 local terms energy: -202.389394 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -869.315378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.315378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.515378 (E_RNA) where: Base-Base interactions energy: -475.337 where: short stacking energy: -174.296 Base-Backbone interact. energy: 3.835 local terms energy: -216.014129 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1161.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.350548 (E_RNA) where: Base-Base interactions energy: -683.479 where: short stacking energy: -276.565 Base-Backbone interact. energy: -1.909 local terms energy: -299.961954 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -66.339 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1111.940436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.940436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.540436 (E_RNA) where: Base-Base interactions energy: -628.107 where: short stacking energy: -256.015 Base-Backbone interact. energy: -0.916 local terms energy: -297.517467 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -78.901 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1110.956273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.956273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.756273 (E_RNA) where: Base-Base interactions energy: -650.663 where: short stacking energy: -274.132 Base-Backbone interact. energy: -1.518 local terms energy: -271.575352 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1036.018985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.418985 (E_RNA) where: Base-Base interactions energy: -591.953 where: short stacking energy: -231.373 Base-Backbone interact. energy: 0.386 local terms energy: -260.852533 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1008.596881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.596881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.996881 (E_RNA) where: Base-Base interactions energy: -593.032 where: short stacking energy: -244.312 Base-Backbone interact. energy: -0.650 local terms energy: -231.314656 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -59.677 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1009.894014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.894014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.094014 (E_RNA) where: Base-Base interactions energy: -581.940 where: short stacking energy: -243.083 Base-Backbone interact. energy: -0.363 local terms energy: -245.791198 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -957.301257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.301257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.901257 (E_RNA) where: Base-Base interactions energy: -549.430 where: short stacking energy: -208.544 Base-Backbone interact. energy: 2.372 local terms energy: -224.843145 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -914.116702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.116702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.516702 (E_RNA) where: Base-Base interactions energy: -495.791 where: short stacking energy: -186.187 Base-Backbone interact. energy: 5.972 local terms energy: -240.697914 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -918.136503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.136503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.736503 (E_RNA) where: Base-Base interactions energy: -524.380 where: short stacking energy: -202.263 Base-Backbone interact. energy: 1.658 local terms energy: -210.014872 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -870.385246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.385246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.385246 (E_RNA) where: Base-Base interactions energy: -481.460 where: short stacking energy: -178.354 Base-Backbone interact. energy: -2.188 local terms energy: -206.737228 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1170.177311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.177311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.977311 (E_RNA) where: Base-Base interactions energy: -682.286 where: short stacking energy: -277.781 Base-Backbone interact. energy: -1.055 local terms energy: -308.636021 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1120.301074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.301074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.901074 (E_RNA) where: Base-Base interactions energy: -624.904 where: short stacking energy: -271.902 Base-Backbone interact. energy: -2.618 local terms energy: -307.379023 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -65.143 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1098.769750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.769750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.369750 (E_RNA) where: Base-Base interactions energy: -639.665 where: short stacking energy: -263.372 Base-Backbone interact. energy: -1.325 local terms energy: -272.379658 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1012.877748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.877748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.477748 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -222.948 Base-Backbone interact. energy: 1.292 local terms energy: -246.977247 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1036.612321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.612321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.212321 (E_RNA) where: Base-Base interactions energy: -578.511 where: short stacking energy: -249.110 Base-Backbone interact. energy: -0.936 local terms energy: -280.765402 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -954.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.267505 (E_RNA) where: Base-Base interactions energy: -542.882 where: short stacking energy: -202.652 Base-Backbone interact. energy: -1.712 local terms energy: -226.673446 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -924.799766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.799766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.799766 (E_RNA) where: Base-Base interactions energy: -530.153 where: short stacking energy: -205.031 Base-Backbone interact. energy: 0.284 local terms energy: -214.930644 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -902.135866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.135866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.535866 (E_RNA) where: Base-Base interactions energy: -514.466 where: short stacking energy: -196.581 Base-Backbone interact. energy: 0.215 local terms energy: -204.284485 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -894.125203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.125203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.525203 (E_RNA) where: Base-Base interactions energy: -498.728 where: short stacking energy: -203.637 Base-Backbone interact. energy: -1.820 local terms energy: -218.977077 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: -174.600 (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: 308 Temperature: 1.350000 Total energy: -884.030998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.030998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.430998 (E_RNA) where: Base-Base interactions energy: -492.318 where: short stacking energy: -198.011 Base-Backbone interact. energy: 2.963 local terms energy: -211.076080 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1175.061136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.061136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.861136 (E_RNA) where: Base-Base interactions energy: -688.621 where: short stacking energy: -287.045 Base-Backbone interact. energy: -0.646 local terms energy: -307.594200 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -79.098 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1111.037830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.037830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.837830 (E_RNA) where: Base-Base interactions energy: -632.676 where: short stacking energy: -266.653 Base-Backbone interact. energy: 1.147 local terms energy: -292.308860 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -78.528 Dist. restrs. and SS energy: -187.200 (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: 309 Temperature: 1.000000 Total energy: -1092.008756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.008756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.608756 (E_RNA) where: Base-Base interactions energy: -614.562 where: short stacking energy: -256.067 Base-Backbone interact. energy: -0.148 local terms energy: -291.898721 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1060.272779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.272779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.672779 (E_RNA) where: Base-Base interactions energy: -606.505 where: short stacking energy: -245.531 Base-Backbone interact. energy: -0.895 local terms energy: -269.272427 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1009.949456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.949456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.749456 (E_RNA) where: Base-Base interactions energy: -565.333 where: short stacking energy: -230.307 Base-Backbone interact. energy: -1.244 local terms energy: -256.171931 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -972.510335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.510335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.710335 (E_RNA) where: Base-Base interactions energy: -538.041 where: short stacking energy: -226.105 Base-Backbone interact. energy: 3.725 local terms energy: -256.393522 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -938.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.765436 (E_RNA) where: Base-Base interactions energy: -514.067 where: short stacking energy: -205.758 Base-Backbone interact. energy: -1.176 local terms energy: -243.523025 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -924.369668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.369668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.569668 (E_RNA) where: Base-Base interactions energy: -533.236 where: short stacking energy: -217.501 Base-Backbone interact. energy: 0.726 local terms energy: -210.059167 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -908.209175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.209175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.009175 (E_RNA) where: Base-Base interactions energy: -483.515 where: short stacking energy: -176.582 Base-Backbone interact. energy: -1.090 local terms energy: -245.403881 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -864.873055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.873055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.473055 (E_RNA) where: Base-Base interactions energy: -473.663 where: short stacking energy: -169.288 Base-Backbone interact. energy: 1.834 local terms energy: -207.644062 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1169.806092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.806092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.806092 (E_RNA) where: Base-Base interactions energy: -698.549 where: short stacking energy: -289.271 Base-Backbone interact. energy: -0.579 local terms energy: -290.677657 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -79.973 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1117.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.248323 (E_RNA) where: Base-Base interactions energy: -640.510 where: short stacking energy: -274.504 Base-Backbone interact. energy: 0.116 local terms energy: -291.854317 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -80.739 Dist. restrs. and SS energy: -185.400 (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: 310 Temperature: 1.000000 Total energy: -1103.619188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.619188 (E_RNA) where: Base-Base interactions energy: -633.820 where: short stacking energy: -265.714 Base-Backbone interact. energy: -0.240 local terms energy: -289.559757 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1048.776211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.776211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.776211 (E_RNA) where: Base-Base interactions energy: -611.115 where: short stacking energy: -249.417 Base-Backbone interact. energy: 1.687 local terms energy: -259.348662 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1012.137318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.137318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.537318 (E_RNA) where: Base-Base interactions energy: -564.235 where: short stacking energy: -215.273 Base-Backbone interact. energy: 0.154 local terms energy: -264.456470 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -972.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.718554 (E_RNA) where: Base-Base interactions energy: -540.505 where: short stacking energy: -215.530 Base-Backbone interact. energy: -2.339 local terms energy: -245.874465 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -972.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.395685 (E_RNA) where: Base-Base interactions energy: -540.605 where: short stacking energy: -229.271 Base-Backbone interact. energy: -0.287 local terms energy: -244.504064 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -901.245304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.245304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.645304 (E_RNA) where: Base-Base interactions energy: -499.016 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.369 local terms energy: -218.260489 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -886.352526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.352526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.152526 (E_RNA) where: Base-Base interactions energy: -498.433 where: short stacking energy: -192.746 Base-Backbone interact. energy: 3.686 local terms energy: -213.406404 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -902.331856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.331856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.931856 (E_RNA) where: Base-Base interactions energy: -513.748 where: short stacking energy: -197.364 Base-Backbone interact. energy: 1.859 local terms energy: -214.042773 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1168.906627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.906627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.706627 (E_RNA) where: Base-Base interactions energy: -694.915 where: short stacking energy: -284.156 Base-Backbone interact. energy: -0.482 local terms energy: -295.309578 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1115.459456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.459456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.259456 (E_RNA) where: Base-Base interactions energy: -625.420 where: short stacking energy: -263.487 Base-Backbone interact. energy: -1.142 local terms energy: -301.697384 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: -187.200 (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: 311 Temperature: 1.000000 Total energy: -1106.854088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.854088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.454088 (E_RNA) where: Base-Base interactions energy: -636.930 where: short stacking energy: -270.001 Base-Backbone interact. energy: -0.916 local terms energy: -283.608903 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -65.418 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1038.495027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.495027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.095027 (E_RNA) where: Base-Base interactions energy: -582.802 where: short stacking energy: -236.551 Base-Backbone interact. energy: 1.836 local terms energy: -272.128562 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -993.606486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.606486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.206486 (E_RNA) where: Base-Base interactions energy: -557.340 where: short stacking energy: -225.366 Base-Backbone interact. energy: -0.698 local terms energy: -250.168120 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -965.698443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.698443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.898443 (E_RNA) where: Base-Base interactions energy: -533.558 where: short stacking energy: -216.844 Base-Backbone interact. energy: -0.531 local terms energy: -249.808855 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -954.909759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.909759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.509759 (E_RNA) where: Base-Base interactions energy: -529.429 where: short stacking energy: -218.356 Base-Backbone interact. energy: 0.962 local terms energy: -241.043098 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -924.077008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.077008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.077008 (E_RNA) where: Base-Base interactions energy: -504.823 where: short stacking energy: -201.411 Base-Backbone interact. energy: -0.916 local terms energy: -238.337493 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -897.358600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.358600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.758600 (E_RNA) where: Base-Base interactions energy: -494.492 where: short stacking energy: -200.154 Base-Backbone interact. energy: 3.145 local terms energy: -222.410874 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -884.516776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.516776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.916776 (E_RNA) where: Base-Base interactions energy: -478.973 where: short stacking energy: -185.572 Base-Backbone interact. energy: 5.145 local terms energy: -227.088671 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1160.156808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.156808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.156808 (E_RNA) where: Base-Base interactions energy: -685.287 where: short stacking energy: -287.182 Base-Backbone interact. energy: -1.190 local terms energy: -293.680247 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1101.872022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.872022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.672022 (E_RNA) where: Base-Base interactions energy: -632.987 where: short stacking energy: -251.768 Base-Backbone interact. energy: -1.864 local terms energy: -279.821987 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: -187.200 (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: 312 Temperature: 1.000000 Total energy: -1100.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.416111 (E_RNA) where: Base-Base interactions energy: -634.276 where: short stacking energy: -263.827 Base-Backbone interact. energy: -0.794 local terms energy: -278.346197 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1045.945935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.945935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.545935 (E_RNA) where: Base-Base interactions energy: -605.912 where: short stacking energy: -248.868 Base-Backbone interact. energy: -1.244 local terms energy: -253.390211 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -971.605314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.605314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.205314 (E_RNA) where: Base-Base interactions energy: -538.071 where: short stacking energy: -221.726 Base-Backbone interact. energy: -1.631 local terms energy: -246.503821 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -983.052256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.052256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.652256 (E_RNA) where: Base-Base interactions energy: -546.395 where: short stacking energy: -209.520 Base-Backbone interact. energy: -0.656 local terms energy: -250.600882 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -968.870361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.870361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.470361 (E_RNA) where: Base-Base interactions energy: -543.868 where: short stacking energy: -226.065 Base-Backbone interact. energy: -2.246 local terms energy: -237.356656 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -935.681804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.681804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.481804 (E_RNA) where: Base-Base interactions energy: -535.441 where: short stacking energy: -190.026 Base-Backbone interact. energy: 0.772 local terms energy: -222.813070 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -886.536050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.536050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.736050 (E_RNA) where: Base-Base interactions energy: -518.003 where: short stacking energy: -192.376 Base-Backbone interact. energy: 1.455 local terms energy: -188.188214 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -865.684658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.684658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.884658 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -173.403 Base-Backbone interact. energy: -1.632 local terms energy: -216.836904 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1153.776351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.776351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.176351 (E_RNA) where: Base-Base interactions energy: -685.495 where: short stacking energy: -268.038 Base-Backbone interact. energy: -0.499 local terms energy: -293.182127 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1141.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.860950 (E_RNA) where: Base-Base interactions energy: -666.154 where: short stacking energy: -289.613 Base-Backbone interact. energy: 0.208 local terms energy: -289.914754 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -79.940 Dist. restrs. and SS energy: -185.400 (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: 313 Temperature: 1.000000 Total energy: -1116.565928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.565928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.965928 (E_RNA) where: Base-Base interactions energy: -645.315 where: short stacking energy: -274.920 Base-Backbone interact. energy: -2.296 local terms energy: -285.354773 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1046.065692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.065692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.465692 (E_RNA) where: Base-Base interactions energy: -578.300 where: short stacking energy: -255.591 Base-Backbone interact. energy: 0.202 local terms energy: -284.367548 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1002.318066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.318066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.918066 (E_RNA) where: Base-Base interactions energy: -560.548 where: short stacking energy: -221.065 Base-Backbone interact. energy: 1.742 local terms energy: -258.111877 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -986.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.936335 (E_RNA) where: Base-Base interactions energy: -553.025 where: short stacking energy: -228.280 Base-Backbone interact. energy: -2.366 local terms energy: -245.544862 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -959.850991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.850991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.650991 (E_RNA) where: Base-Base interactions energy: -534.530 where: short stacking energy: -208.356 Base-Backbone interact. energy: 2.256 local terms energy: -240.376611 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -931.649775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.649775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.849775 (E_RNA) where: Base-Base interactions energy: -531.990 where: short stacking energy: -207.126 Base-Backbone interact. energy: 0.280 local terms energy: -218.140014 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -903.928454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.928454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.528454 (E_RNA) where: Base-Base interactions energy: -514.797 where: short stacking energy: -205.491 Base-Backbone interact. energy: -1.266 local terms energy: -211.466001 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -865.156269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.156269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.156269 (E_RNA) where: Base-Base interactions energy: -482.101 where: short stacking energy: -195.600 Base-Backbone interact. energy: 5.291 local terms energy: -208.346302 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1154.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.546418 (E_RNA) where: Base-Base interactions energy: -673.793 where: short stacking energy: -276.541 Base-Backbone interact. energy: 0.185 local terms energy: -302.938422 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1150.281412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.281412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.081412 (E_RNA) where: Base-Base interactions energy: -665.338 where: short stacking energy: -272.010 Base-Backbone interact. energy: -0.708 local terms energy: -297.036042 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -78.974 Dist. restrs. and SS energy: -187.200 (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: 314 Temperature: 1.000000 Total energy: -1103.521949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.521949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.321949 (E_RNA) where: Base-Base interactions energy: -643.604 where: short stacking energy: -274.827 Base-Backbone interact. energy: -1.480 local terms energy: -271.237760 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1055.093428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.093428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.893428 (E_RNA) where: Base-Base interactions energy: -585.371 where: short stacking energy: -242.430 Base-Backbone interact. energy: -0.586 local terms energy: -281.936900 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -999.183232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.183232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.783232 (E_RNA) where: Base-Base interactions energy: -551.182 where: short stacking energy: -215.681 Base-Backbone interact. energy: -0.826 local terms energy: -261.775497 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -982.712764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.712764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.512764 (E_RNA) where: Base-Base interactions energy: -554.380 where: short stacking energy: -220.780 Base-Backbone interact. energy: -2.249 local terms energy: -238.883726 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -947.322206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.322206 (E_RNA) where: Base-Base interactions energy: -530.682 where: short stacking energy: -208.453 Base-Backbone interact. energy: -1.463 local terms energy: -235.177246 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -929.063906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.063906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.463906 (E_RNA) where: Base-Base interactions energy: -524.525 where: short stacking energy: -200.135 Base-Backbone interact. energy: 10.416 local terms energy: -231.354593 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -900.575549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.575549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.775549 (E_RNA) where: Base-Base interactions energy: -508.937 where: short stacking energy: -197.392 Base-Backbone interact. energy: -1.712 local terms energy: -208.126838 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -861.774058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.774058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.974058 (E_RNA) where: Base-Base interactions energy: -466.592 where: short stacking energy: -179.339 Base-Backbone interact. energy: -1.001 local terms energy: -212.381208 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1154.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.059084 (E_RNA) where: Base-Base interactions energy: -677.279 where: short stacking energy: -280.035 Base-Backbone interact. energy: 1.575 local terms energy: -300.354377 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1125.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.819590 (E_RNA) where: Base-Base interactions energy: -644.914 where: short stacking energy: -265.916 Base-Backbone interact. energy: -1.560 local terms energy: -293.345611 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: -185.400 (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: 315 Temperature: 1.000000 Total energy: -1109.350685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.350685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.750685 (E_RNA) where: Base-Base interactions energy: -626.167 where: short stacking energy: -271.802 Base-Backbone interact. energy: -1.306 local terms energy: -298.277462 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -87.093 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1054.752023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.752023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.352023 (E_RNA) where: Base-Base interactions energy: -591.981 where: short stacking energy: -233.768 Base-Backbone interact. energy: 1.631 local terms energy: -279.001712 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -72.334 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1024.616082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.616082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.416082 (E_RNA) where: Base-Base interactions energy: -582.450 where: short stacking energy: -232.255 Base-Backbone interact. energy: -2.133 local terms energy: -252.832829 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -973.766821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.766821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.166821 (E_RNA) where: Base-Base interactions energy: -528.871 where: short stacking energy: -209.352 Base-Backbone interact. energy: -1.142 local terms energy: -260.154357 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -965.053901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.053901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.253901 (E_RNA) where: Base-Base interactions energy: -544.264 where: short stacking energy: -215.660 Base-Backbone interact. energy: 1.840 local terms energy: -240.829891 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -916.838931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.838931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.638931 (E_RNA) where: Base-Base interactions energy: -495.549 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.441 local terms energy: -233.649099 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -897.050703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.050703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.650703 (E_RNA) where: Base-Base interactions energy: -500.428 where: short stacking energy: -193.752 Base-Backbone interact. energy: 3.199 local terms energy: -214.422189 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -826.940198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.940198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.540198 (E_RNA) where: Base-Base interactions energy: -470.672 where: short stacking energy: -180.769 Base-Backbone interact. energy: 0.101 local terms energy: -179.969141 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1166.436569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.436569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.436569 (E_RNA) where: Base-Base interactions energy: -684.627 where: short stacking energy: -286.280 Base-Backbone interact. energy: -1.781 local terms energy: -300.027637 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1128.290701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.290701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.090701 (E_RNA) where: Base-Base interactions energy: -660.917 where: short stacking energy: -266.287 Base-Backbone interact. energy: -0.767 local terms energy: -279.406726 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: -187.200 (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: 316 Temperature: 1.000000 Total energy: -1096.553567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.553567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.353567 (E_RNA) where: Base-Base interactions energy: -622.166 where: short stacking energy: -260.444 Base-Backbone interact. energy: -0.396 local terms energy: -286.790635 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -80.264 Dist. restrs. and SS energy: -187.200 (S_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: 316 Temperature: 1.050000 Total energy: -1067.899977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.899977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.099977 (E_RNA) where: Base-Base interactions energy: -603.998 where: short stacking energy: -249.582 Base-Backbone interact. energy: -1.262 local terms energy: -280.839805 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -964.603731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.603731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.403731 (E_RNA) where: Base-Base interactions energy: -540.433 where: short stacking energy: -213.469 Base-Backbone interact. energy: 1.132 local terms energy: -238.102545 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -56.731 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -975.405531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.405531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.205531 (E_RNA) where: Base-Base interactions energy: -546.012 where: short stacking energy: -214.428 Base-Backbone interact. energy: -0.389 local terms energy: -241.804467 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -986.033505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.033505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.433505 (E_RNA) where: Base-Base interactions energy: -567.331 where: short stacking energy: -225.777 Base-Backbone interact. energy: -0.539 local terms energy: -234.563571 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -955.778172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.778172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.378172 (E_RNA) where: Base-Base interactions energy: -538.376 where: short stacking energy: -206.844 Base-Backbone interact. energy: -2.658 local terms energy: -229.343928 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -889.859979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.859979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.259979 (E_RNA) where: Base-Base interactions energy: -489.055 where: short stacking energy: -190.436 Base-Backbone interact. energy: 2.041 local terms energy: -219.245763 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -838.567381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.567381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.367381 (E_RNA) where: Base-Base interactions energy: -480.824 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.892 local terms energy: -178.650815 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1151.087605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.087605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.487605 (E_RNA) where: Base-Base interactions energy: -679.565 where: short stacking energy: -276.522 Base-Backbone interact. energy: 0.352 local terms energy: -297.274000 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -82.539 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1112.783800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.783800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.383800 (E_RNA) where: Base-Base interactions energy: -641.609 where: short stacking energy: -272.605 Base-Backbone interact. energy: -0.222 local terms energy: -285.553555 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -60.139 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1108.310969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.310969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.910969 (E_RNA) where: Base-Base interactions energy: -641.023 where: short stacking energy: -266.156 Base-Backbone interact. energy: 6.121 local terms energy: -288.008337 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1069.809967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.809967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.009967 (E_RNA) where: Base-Base interactions energy: -595.135 where: short stacking energy: -235.803 Base-Backbone interact. energy: -0.437 local terms energy: -292.437750 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -951.253498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.253498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.853498 (E_RNA) where: Base-Base interactions energy: -532.217 where: short stacking energy: -216.791 Base-Backbone interact. energy: 4.577 local terms energy: -238.213793 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -977.653042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.653042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.253042 (E_RNA) where: Base-Base interactions energy: -567.137 where: short stacking energy: -224.816 Base-Backbone interact. energy: -0.207 local terms energy: -224.908915 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -965.537920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.737920 (E_RNA) where: Base-Base interactions energy: -543.225 where: short stacking energy: -218.816 Base-Backbone interact. energy: 6.498 local terms energy: -247.010558 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -944.380840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.380840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.780840 (E_RNA) where: Base-Base interactions energy: -534.334 where: short stacking energy: -214.919 Base-Backbone interact. energy: -1.794 local terms energy: -224.652271 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -907.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.818132 (E_RNA) where: Base-Base interactions energy: -481.102 where: short stacking energy: -165.664 Base-Backbone interact. energy: 0.356 local terms energy: -243.072355 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -834.160759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.160759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.960759 (E_RNA) where: Base-Base interactions energy: -451.945 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.602 local terms energy: -203.413404 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1158.620056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.620056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.620056 (E_RNA) where: Base-Base interactions energy: -682.888 where: short stacking energy: -273.471 Base-Backbone interact. energy: -0.994 local terms energy: -294.737259 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1113.818762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.818762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.418762 (E_RNA) where: Base-Base interactions energy: -644.782 where: short stacking energy: -289.449 Base-Backbone interact. energy: -1.152 local terms energy: -282.484635 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1113.863718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.863718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.263718 (E_RNA) where: Base-Base interactions energy: -658.004 where: short stacking energy: -269.298 Base-Backbone interact. energy: 0.293 local terms energy: -272.552769 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1046.526484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.526484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.926484 (E_RNA) where: Base-Base interactions energy: -586.060 where: short stacking energy: -235.044 Base-Backbone interact. energy: -1.621 local terms energy: -275.245323 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -970.215299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.215299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.815299 (E_RNA) where: Base-Base interactions energy: -540.803 where: short stacking energy: -214.993 Base-Backbone interact. energy: 0.325 local terms energy: -244.336871 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -972.748275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.748275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.148275 (E_RNA) where: Base-Base interactions energy: -547.404 where: short stacking energy: -226.054 Base-Backbone interact. energy: 2.369 local terms energy: -244.113561 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -953.600967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.600967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.000967 (E_RNA) where: Base-Base interactions energy: -549.212 where: short stacking energy: -210.386 Base-Backbone interact. energy: 1.637 local terms energy: -222.425633 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -952.160672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.160672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.760672 (E_RNA) where: Base-Base interactions energy: -514.296 where: short stacking energy: -213.578 Base-Backbone interact. energy: -0.319 local terms energy: -252.145650 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -926.398716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.398716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.998716 (E_RNA) where: Base-Base interactions energy: -528.027 where: short stacking energy: -192.385 Base-Backbone interact. energy: 0.101 local terms energy: -213.072491 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -825.329356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.329356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.129356 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -171.225 Base-Backbone interact. energy: -1.196 local terms energy: -196.907884 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1170.508225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.508225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.308225 (E_RNA) where: Base-Base interactions energy: -695.143 where: short stacking energy: -290.312 Base-Backbone interact. energy: 0.924 local terms energy: -298.088894 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1119.630312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.630312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.230312 (E_RNA) where: Base-Base interactions energy: -642.678 where: short stacking energy: -269.809 Base-Backbone interact. energy: -0.438 local terms energy: -291.114071 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: -185.400 (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: 319 Temperature: 1.000000 Total energy: -1112.579894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.579894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.379894 (E_RNA) where: Base-Base interactions energy: -632.257 where: short stacking energy: -272.155 Base-Backbone interact. energy: -0.758 local terms energy: -292.365043 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1030.960610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.960610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.960610 (E_RNA) where: Base-Base interactions energy: -579.983 where: short stacking energy: -231.718 Base-Backbone interact. energy: -0.046 local terms energy: -270.932322 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -983.795877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.795877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.195877 (E_RNA) where: Base-Base interactions energy: -565.984 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.339 local terms energy: -233.872960 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: -183.600 (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: 319 Temperature: 1.150000 Total energy: -996.664637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.664637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.264637 (E_RNA) where: Base-Base interactions energy: -561.876 where: short stacking energy: -227.561 Base-Backbone interact. energy: 1.511 local terms energy: -250.899092 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -965.159557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.159557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.359557 (E_RNA) where: Base-Base interactions energy: -525.271 where: short stacking energy: -221.787 Base-Backbone interact. energy: -1.239 local terms energy: -256.849017 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -935.273525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.273525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.873525 (E_RNA) where: Base-Base interactions energy: -516.033 where: short stacking energy: -189.897 Base-Backbone interact. energy: -1.010 local terms energy: -232.830107 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -932.405160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.405160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.605160 (E_RNA) where: Base-Base interactions energy: -530.598 where: short stacking energy: -210.999 Base-Backbone interact. energy: 1.563 local terms energy: -221.570255 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -833.937132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.937132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.537132 (E_RNA) where: Base-Base interactions energy: -471.925 where: short stacking energy: -173.684 Base-Backbone interact. energy: 4.092 local terms energy: -198.704507 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -167.400 (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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1172.797004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.797004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.597004 (E_RNA) where: Base-Base interactions energy: -693.089 where: short stacking energy: -298.245 Base-Backbone interact. energy: 1.645 local terms energy: -303.153668 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1128.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.339470 (E_RNA) where: Base-Base interactions energy: -654.597 where: short stacking energy: -269.137 Base-Backbone interact. energy: -0.997 local terms energy: -287.745866 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -77.606 Dist. restrs. and SS energy: -185.400 (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: 320 Temperature: 1.000000 Total energy: -1111.630553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.630553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.830553 (E_RNA) where: Base-Base interactions energy: -646.824 where: short stacking energy: -274.105 Base-Backbone interact. energy: -0.386 local terms energy: -282.620132 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1067.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.587384 (E_RNA) where: Base-Base interactions energy: -609.652 where: short stacking energy: -264.183 Base-Backbone interact. energy: -0.292 local terms energy: -275.643182 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -998.805270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.805270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.405270 (E_RNA) where: Base-Base interactions energy: -557.064 where: short stacking energy: -241.763 Base-Backbone interact. energy: 0.277 local terms energy: -256.618766 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: -185.400 (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: 320 Temperature: 1.150000 Total energy: -974.190743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.190743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.790743 (E_RNA) where: Base-Base interactions energy: -546.339 where: short stacking energy: -218.058 Base-Backbone interact. energy: -0.786 local terms energy: -241.665606 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -951.771172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.771172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.171172 (E_RNA) where: Base-Base interactions energy: -526.802 where: short stacking energy: -202.468 Base-Backbone interact. energy: -0.409 local terms energy: -240.960290 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -44.123 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -936.583926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.583926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.183926 (E_RNA) where: Base-Base interactions energy: -517.363 where: short stacking energy: -209.354 Base-Backbone interact. energy: 7.541 local terms energy: -241.361794 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -926.074860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.074860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.874860 (E_RNA) where: Base-Base interactions energy: -528.732 where: short stacking energy: -206.506 Base-Backbone interact. energy: 0.422 local terms energy: -219.564888 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -842.742226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.742226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.142226 (E_RNA) where: Base-Base interactions energy: -464.272 where: short stacking energy: -178.989 Base-Backbone interact. energy: 3.018 local terms energy: -197.888650 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1171.567964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.567964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.367964 (E_RNA) where: Base-Base interactions energy: -694.610 where: short stacking energy: -299.556 Base-Backbone interact. energy: -0.444 local terms energy: -298.313511 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -87.239 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1131.108071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.108071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.508071 (E_RNA) where: Base-Base interactions energy: -646.920 where: short stacking energy: -279.475 Base-Backbone interact. energy: -0.634 local terms energy: -299.955026 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1114.573865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.573865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.173865 (E_RNA) where: Base-Base interactions energy: -639.497 where: short stacking energy: -266.692 Base-Backbone interact. energy: 0.320 local terms energy: -289.996670 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -81.402 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1069.582737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.582737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.182737 (E_RNA) where: Base-Base interactions energy: -603.379 where: short stacking energy: -245.343 Base-Backbone interact. energy: -0.040 local terms energy: -280.764042 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1011.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.522092 (E_RNA) where: Base-Base interactions energy: -573.365 where: short stacking energy: -233.295 Base-Backbone interact. energy: 1.300 local terms energy: -257.457679 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: -181.800 (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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -982.091590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.091590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.691590 (E_RNA) where: Base-Base interactions energy: -552.483 where: short stacking energy: -216.745 Base-Backbone interact. energy: -0.901 local terms energy: -243.308031 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -963.659378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.659378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.059378 (E_RNA) where: Base-Base interactions energy: -523.805 where: short stacking energy: -217.272 Base-Backbone interact. energy: -1.864 local terms energy: -254.390456 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -974.074323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.074323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.074323 (E_RNA) where: Base-Base interactions energy: -555.558 where: short stacking energy: -219.667 Base-Backbone interact. energy: 1.723 local terms energy: -240.238919 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -947.696621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.696621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.096621 (E_RNA) where: Base-Base interactions energy: -511.980 where: short stacking energy: -205.846 Base-Backbone interact. energy: 1.294 local terms energy: -253.410101 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -865.663016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.663016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.063016 (E_RNA) where: Base-Base interactions energy: -468.003 where: short stacking energy: -184.083 Base-Backbone interact. energy: 0.201 local terms energy: -214.260270 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1171.023679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.023679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.223679 (E_RNA) where: Base-Base interactions energy: -699.149 where: short stacking energy: -280.754 Base-Backbone interact. energy: -1.320 local terms energy: -297.754417 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1121.674722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.674722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.274722 (E_RNA) where: Base-Base interactions energy: -637.957 where: short stacking energy: -268.793 Base-Backbone interact. energy: -1.316 local terms energy: -297.002419 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -76.307 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1110.875701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.875701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.475701 (E_RNA) where: Base-Base interactions energy: -647.288 where: short stacking energy: -265.258 Base-Backbone interact. energy: -3.430 local terms energy: -274.758089 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1051.144817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.144817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.344817 (E_RNA) where: Base-Base interactions energy: -598.197 where: short stacking energy: -256.663 Base-Backbone interact. energy: -0.912 local terms energy: -270.236469 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -999.622894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.622894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.022894 (E_RNA) where: Base-Base interactions energy: -561.290 where: short stacking energy: -229.064 Base-Backbone interact. energy: -0.179 local terms energy: -254.553694 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: -183.600 (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: 322 Temperature: 1.150000 Total energy: -980.969524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.969524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.769524 (E_RNA) where: Base-Base interactions energy: -540.135 where: short stacking energy: -226.497 Base-Backbone interact. energy: 0.406 local terms energy: -254.040629 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -980.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.237293 (E_RNA) where: Base-Base interactions energy: -552.933 where: short stacking energy: -217.571 Base-Backbone interact. energy: -1.557 local terms energy: -238.747667 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -939.501145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.501145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.101145 (E_RNA) where: Base-Base interactions energy: -527.575 where: short stacking energy: -205.461 Base-Backbone interact. energy: 0.701 local terms energy: -236.227103 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -947.403944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.403944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.603944 (E_RNA) where: Base-Base interactions energy: -527.572 where: short stacking energy: -220.368 Base-Backbone interact. energy: 0.737 local terms energy: -238.768868 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -875.436676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.436676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.836676 (E_RNA) where: Base-Base interactions energy: -488.127 where: short stacking energy: -209.560 Base-Backbone interact. energy: 8.392 local terms energy: -212.101609 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1172.780476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.780476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.780476 (E_RNA) where: Base-Base interactions energy: -695.624 where: short stacking energy: -286.101 Base-Backbone interact. energy: -0.900 local terms energy: -296.257108 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1139.941711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.941711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.741711 (E_RNA) where: Base-Base interactions energy: -655.445 where: short stacking energy: -281.144 Base-Backbone interact. energy: 0.672 local terms energy: -297.967818 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -47.828 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1125.608286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.608286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.208286 (E_RNA) where: Base-Base interactions energy: -666.604 where: short stacking energy: -273.036 Base-Backbone interact. energy: -1.898 local terms energy: -271.706927 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1039.060807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.060807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.660807 (E_RNA) where: Base-Base interactions energy: -592.600 where: short stacking energy: -241.062 Base-Backbone interact. energy: -0.662 local terms energy: -260.398766 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1032.031600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.031600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.631600 (E_RNA) where: Base-Base interactions energy: -576.180 where: short stacking energy: -249.209 Base-Backbone interact. energy: -0.388 local terms energy: -270.062707 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: -185.400 (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: 323 Temperature: 1.150000 Total energy: -999.769052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.769052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.169052 (E_RNA) where: Base-Base interactions energy: -560.815 where: short stacking energy: -241.560 Base-Backbone interact. energy: -1.776 local terms energy: -253.578308 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -60.828 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -955.773886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.773886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.573886 (E_RNA) where: Base-Base interactions energy: -538.738 where: short stacking energy: -213.440 Base-Backbone interact. energy: -1.058 local terms energy: -228.777783 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -943.756022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.756022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.556022 (E_RNA) where: Base-Base interactions energy: -530.763 where: short stacking energy: -206.217 Base-Backbone interact. energy: -0.841 local terms energy: -224.951431 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -915.323902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.323902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.123902 (E_RNA) where: Base-Base interactions energy: -524.744 where: short stacking energy: -211.468 Base-Backbone interact. energy: -0.998 local terms energy: -211.382192 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -862.239177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.239177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.239177 (E_RNA) where: Base-Base interactions energy: -473.971 where: short stacking energy: -166.773 Base-Backbone interact. energy: -1.281 local terms energy: -206.987117 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1177.440386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.440386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.840386 (E_RNA) where: Base-Base interactions energy: -697.547 where: short stacking energy: -294.883 Base-Backbone interact. energy: -0.208 local terms energy: -305.085077 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -68.640 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1105.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.365682 (E_RNA) where: Base-Base interactions energy: -625.703 where: short stacking energy: -279.536 Base-Backbone interact. energy: -0.315 local terms energy: -296.348350 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1115.765090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.765090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.365090 (E_RNA) where: Base-Base interactions energy: -647.266 where: short stacking energy: -269.125 Base-Backbone interact. energy: 2.065 local terms energy: -285.163964 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -76.844 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1026.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.558100 (E_RNA) where: Base-Base interactions energy: -577.824 where: short stacking energy: -223.606 Base-Backbone interact. energy: -1.644 local terms energy: -262.090438 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: -185.400 (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: 324 Temperature: 1.100000 Total energy: -1001.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.899789 (E_RNA) where: Base-Base interactions energy: -564.549 where: short stacking energy: -229.808 Base-Backbone interact. energy: 0.081 local terms energy: -257.431992 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -985.357093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.357093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.557093 (E_RNA) where: Base-Base interactions energy: -569.605 where: short stacking energy: -215.624 Base-Backbone interact. energy: -0.715 local terms energy: -233.236624 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -975.781830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.781830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.381830 (E_RNA) where: Base-Base interactions energy: -547.390 where: short stacking energy: -213.559 Base-Backbone interact. energy: -0.222 local terms energy: -242.769922 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -933.838258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.838258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.038258 (E_RNA) where: Base-Base interactions energy: -535.478 where: short stacking energy: -210.719 Base-Backbone interact. energy: 6.660 local terms energy: -223.220471 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -900.881867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.881867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.681867 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -194.303 Base-Backbone interact. energy: -0.600 local terms energy: -202.567407 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -904.793137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.993137 (E_RNA) where: Base-Base interactions energy: -508.217 where: short stacking energy: -197.559 Base-Backbone interact. energy: 0.311 local terms energy: -215.087245 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1163.773011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.773011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.773011 (E_RNA) where: Base-Base interactions energy: -680.049 where: short stacking energy: -285.592 Base-Backbone interact. energy: -0.516 local terms energy: -303.208635 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -57.599 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1126.685958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.285958 (E_RNA) where: Base-Base interactions energy: -654.915 where: short stacking energy: -255.645 Base-Backbone interact. energy: -1.338 local terms energy: -285.033286 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: -185.400 (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: 325 Temperature: 1.000000 Total energy: -1088.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.250208 (E_RNA) where: Base-Base interactions energy: -613.098 where: short stacking energy: -248.425 Base-Backbone interact. energy: -0.391 local terms energy: -287.761958 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -64.200 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1044.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.018287 (E_RNA) where: Base-Base interactions energy: -586.022 where: short stacking energy: -249.979 Base-Backbone interact. energy: -1.671 local terms energy: -273.324906 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1013.138285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.138285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.938285 (E_RNA) where: Base-Base interactions energy: -567.049 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.063 local terms energy: -258.825962 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1003.426303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.826303 (E_RNA) where: Base-Base interactions energy: -562.527 where: short stacking energy: -231.039 Base-Backbone interact. energy: 0.098 local terms energy: -257.396965 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -981.849129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.849129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.649129 (E_RNA) where: Base-Base interactions energy: -543.685 where: short stacking energy: -221.758 Base-Backbone interact. energy: -0.826 local terms energy: -250.138559 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -926.211652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.211652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.611652 (E_RNA) where: Base-Base interactions energy: -511.578 where: short stacking energy: -190.991 Base-Backbone interact. energy: -1.855 local terms energy: -229.179097 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -914.762288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.762288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.362288 (E_RNA) where: Base-Base interactions energy: -515.759 where: short stacking energy: -209.392 Base-Backbone interact. energy: -1.587 local terms energy: -221.017211 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -888.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.961431 (E_RNA) where: Base-Base interactions energy: -490.943 where: short stacking energy: -199.094 Base-Backbone interact. energy: -0.764 local terms energy: -211.254160 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1171.549202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.549202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.549202 (E_RNA) where: Base-Base interactions energy: -688.574 where: short stacking energy: -293.541 Base-Backbone interact. energy: -0.243 local terms energy: -302.732637 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -86.989 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1119.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.536411 (E_RNA) where: Base-Base interactions energy: -634.948 where: short stacking energy: -255.602 Base-Backbone interact. energy: -0.845 local terms energy: -298.744025 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -185.400 (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: 326 Temperature: 1.000000 Total energy: -1077.424917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.424917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.224917 (E_RNA) where: Base-Base interactions energy: -616.962 where: short stacking energy: -257.364 Base-Backbone interact. energy: 6.042 local terms energy: -279.305344 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1046.999010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.999010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.599010 (E_RNA) where: Base-Base interactions energy: -588.570 where: short stacking energy: -241.913 Base-Backbone interact. energy: 1.858 local terms energy: -274.886913 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1032.258513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.258513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.658513 (E_RNA) where: Base-Base interactions energy: -584.123 where: short stacking energy: -242.207 Base-Backbone interact. energy: -0.543 local terms energy: -263.992428 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -996.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.472065 (E_RNA) where: Base-Base interactions energy: -569.729 where: short stacking energy: -229.243 Base-Backbone interact. energy: -0.359 local terms energy: -244.383365 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -930.151389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.151389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.151389 (E_RNA) where: Base-Base interactions energy: -501.334 where: short stacking energy: -189.530 Base-Backbone interact. energy: 0.051 local terms energy: -248.868647 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -939.361784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.361784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.761784 (E_RNA) where: Base-Base interactions energy: -541.849 where: short stacking energy: -212.031 Base-Backbone interact. energy: 3.897 local terms energy: -217.809350 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -911.376170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.376170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.576170 (E_RNA) where: Base-Base interactions energy: -500.766 where: short stacking energy: -189.235 Base-Backbone interact. energy: -1.998 local terms energy: -226.812203 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -896.566839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.566839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.966839 (E_RNA) where: Base-Base interactions energy: -501.287 where: short stacking energy: -188.398 Base-Backbone interact. energy: -1.169 local terms energy: -219.511082 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1166.472923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.472923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.472923 (E_RNA) where: Base-Base interactions energy: -682.672 where: short stacking energy: -277.230 Base-Backbone interact. energy: -0.742 local terms energy: -303.059366 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1122.724482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.724482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.324482 (E_RNA) where: Base-Base interactions energy: -658.331 where: short stacking energy: -269.195 Base-Backbone interact. energy: -2.000 local terms energy: -276.993488 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -78.991 Dist. restrs. and SS energy: -185.400 (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: 327 Temperature: 1.000000 Total energy: -1089.812467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.812467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.412467 (E_RNA) where: Base-Base interactions energy: -634.230 where: short stacking energy: -264.571 Base-Backbone interact. energy: 3.547 local terms energy: -273.728991 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1068.521157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.321157 (E_RNA) where: Base-Base interactions energy: -613.222 where: short stacking energy: -259.844 Base-Backbone interact. energy: -0.589 local terms energy: -267.510479 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1016.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.828319 (E_RNA) where: Base-Base interactions energy: -574.762 where: short stacking energy: -245.546 Base-Backbone interact. energy: -0.489 local terms energy: -259.577028 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: -181.800 (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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -974.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.435343 (E_RNA) where: Base-Base interactions energy: -549.687 where: short stacking energy: -218.692 Base-Backbone interact. energy: 0.676 local terms energy: -241.424583 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -933.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.163849 (E_RNA) where: Base-Base interactions energy: -517.244 where: short stacking energy: -190.648 Base-Backbone interact. energy: -2.413 local terms energy: -230.506346 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -913.571611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.571611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.171611 (E_RNA) where: Base-Base interactions energy: -515.517 where: short stacking energy: -203.037 Base-Backbone interact. energy: -0.589 local terms energy: -212.066538 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -185.400 (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: 327 Temperature: 1.300000 Total energy: -909.137025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.737025 (E_RNA) where: Base-Base interactions energy: -518.750 where: short stacking energy: -215.641 Base-Backbone interact. energy: -1.102 local terms energy: -203.884725 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -887.396600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.396600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.196600 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.053 local terms energy: -207.614151 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1169.364155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.364155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.364155 (E_RNA) where: Base-Base interactions energy: -688.712 where: short stacking energy: -284.214 Base-Backbone interact. energy: -0.456 local terms energy: -300.195807 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -82.844 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1160.253627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.253627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.853627 (E_RNA) where: Base-Base interactions energy: -681.413 where: short stacking energy: -281.643 Base-Backbone interact. energy: -0.911 local terms energy: -292.529460 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -185.400 (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: 328 Temperature: 1.000000 Total energy: -1099.633126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.633126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.433126 (E_RNA) where: Base-Base interactions energy: -630.728 where: short stacking energy: -269.948 Base-Backbone interact. energy: 1.242 local terms energy: -282.946868 where: bonds (distance) C4'-P energy: -59.460 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -80.221 Dist. restrs. and SS energy: -187.200 (S_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: 328 Temperature: 1.050000 Total energy: -1062.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.864373 (E_RNA) where: Base-Base interactions energy: -594.518 where: short stacking energy: -235.914 Base-Backbone interact. energy: -2.092 local terms energy: -278.254324 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1036.975006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.975006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.575006 (E_RNA) where: Base-Base interactions energy: -584.250 where: short stacking energy: -246.100 Base-Backbone interact. energy: -1.204 local terms energy: -266.120612 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -971.315249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.315249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.715249 (E_RNA) where: Base-Base interactions energy: -564.726 where: short stacking energy: -208.494 Base-Backbone interact. energy: 1.689 local terms energy: -224.678849 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -923.511823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.511823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.911823 (E_RNA) where: Base-Base interactions energy: -505.523 where: short stacking energy: -205.669 Base-Backbone interact. energy: -1.941 local terms energy: -232.447834 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -917.596585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.596585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.996585 (E_RNA) where: Base-Base interactions energy: -506.270 where: short stacking energy: -195.570 Base-Backbone interact. energy: -2.818 local terms energy: -224.908742 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -889.524283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.524283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.124283 (E_RNA) where: Base-Base interactions energy: -500.717 where: short stacking energy: -193.222 Base-Backbone interact. energy: -0.775 local terms energy: -211.632392 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -896.836920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.836920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.436920 (E_RNA) where: Base-Base interactions energy: -511.091 where: short stacking energy: -188.010 Base-Backbone interact. energy: -0.860 local terms energy: -208.485695 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1162.817687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.817687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.617687 (E_RNA) where: Base-Base interactions energy: -679.721 where: short stacking energy: -279.440 Base-Backbone interact. energy: -1.261 local terms energy: -303.635267 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -63.390 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1149.126116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.126116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.926116 (E_RNA) where: Base-Base interactions energy: -681.323 where: short stacking energy: -276.796 Base-Backbone interact. energy: -0.843 local terms energy: -279.759978 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: -187.200 (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: 329 Temperature: 1.000000 Total energy: -1099.680906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.680906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.880906 (E_RNA) where: Base-Base interactions energy: -632.003 where: short stacking energy: -265.184 Base-Backbone interact. energy: -0.191 local terms energy: -285.686519 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1063.497268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.497268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.297268 (E_RNA) where: Base-Base interactions energy: -592.853 where: short stacking energy: -249.669 Base-Backbone interact. energy: -0.889 local terms energy: -282.555588 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -74.036 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1032.049716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.049716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.849716 (E_RNA) where: Base-Base interactions energy: -593.738 where: short stacking energy: -238.325 Base-Backbone interact. energy: 0.039 local terms energy: -251.150656 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -952.378577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.378577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.178577 (E_RNA) where: Base-Base interactions energy: -541.210 where: short stacking energy: -222.269 Base-Backbone interact. energy: -0.789 local terms energy: -232.180160 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -940.454474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.454474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.254474 (E_RNA) where: Base-Base interactions energy: -509.921 where: short stacking energy: -182.932 Base-Backbone interact. energy: -0.199 local terms energy: -243.134464 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -933.445288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.445288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.845288 (E_RNA) where: Base-Base interactions energy: -499.061 where: short stacking energy: -196.068 Base-Backbone interact. energy: 0.935 local terms energy: -251.719001 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -910.812009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.812009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.012009 (E_RNA) where: Base-Base interactions energy: -515.878 where: short stacking energy: -215.675 Base-Backbone interact. energy: -0.026 local terms energy: -213.107730 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -887.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282203 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -189.338 Base-Backbone interact. energy: 1.922 local terms energy: -218.773815 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1159.227573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.227573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.427573 (E_RNA) where: Base-Base interactions energy: -673.348 where: short stacking energy: -277.151 Base-Backbone interact. energy: -1.444 local terms energy: -302.635568 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -51.873 tors. eta vs tors. theta energy: -78.088 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1153.595504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.595504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.595504 (E_RNA) where: Base-Base interactions energy: -664.898 where: short stacking energy: -279.484 Base-Backbone interact. energy: -2.386 local terms energy: -306.312131 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -80.216 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1107.077601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.077601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.877601 (E_RNA) where: Base-Base interactions energy: -639.853 where: short stacking energy: -254.569 Base-Backbone interact. energy: -0.289 local terms energy: -279.735371 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: -187.200 (S_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: 330 Temperature: 1.050000 Total energy: -1082.217495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.217495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.817495 (E_RNA) where: Base-Base interactions energy: -610.901 where: short stacking energy: -267.818 Base-Backbone interact. energy: -0.614 local terms energy: -285.302501 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -82.676 Dist. restrs. and SS energy: -185.400 (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: 330 Temperature: 1.100000 Total energy: -1029.592976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.592976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.392976 (E_RNA) where: Base-Base interactions energy: -590.951 where: short stacking energy: -243.935 Base-Backbone interact. energy: 0.344 local terms energy: -260.785620 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -965.448871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.448871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.848871 (E_RNA) where: Base-Base interactions energy: -544.415 where: short stacking energy: -226.249 Base-Backbone interact. energy: 2.536 local terms energy: -248.969359 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -957.553516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.553516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.153516 (E_RNA) where: Base-Base interactions energy: -523.015 where: short stacking energy: -209.290 Base-Backbone interact. energy: 1.365 local terms energy: -250.502895 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -938.944996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.944996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.744996 (E_RNA) where: Base-Base interactions energy: -517.667 where: short stacking energy: -209.970 Base-Backbone interact. energy: -1.769 local terms energy: -232.309510 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -912.742050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.742050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.142050 (E_RNA) where: Base-Base interactions energy: -521.174 where: short stacking energy: -214.050 Base-Backbone interact. energy: -0.017 local terms energy: -207.950931 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -881.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.534117 (E_RNA) where: Base-Base interactions energy: -479.070 where: short stacking energy: -189.273 Base-Backbone interact. energy: 1.938 local terms energy: -220.402055 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1155.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.181143 (E_RNA) where: Base-Base interactions energy: -668.177 where: short stacking energy: -267.207 Base-Backbone interact. energy: 1.353 local terms energy: -303.357269 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1150.600435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.600435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.400435 (E_RNA) where: Base-Base interactions energy: -679.855 where: short stacking energy: -282.925 Base-Backbone interact. energy: -1.478 local terms energy: -291.067027 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -87.484 Dist. restrs. and SS energy: -178.200 (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: 331 Temperature: 1.000000 Total energy: -1102.922996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.922996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.522996 (E_RNA) where: Base-Base interactions energy: -635.367 where: short stacking energy: -261.487 Base-Backbone interact. energy: 0.259 local terms energy: -282.414690 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1070.565188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.565188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.965188 (E_RNA) where: Base-Base interactions energy: -604.586 where: short stacking energy: -253.190 Base-Backbone interact. energy: -1.823 local terms energy: -280.556686 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1028.336720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.336720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.936720 (E_RNA) where: Base-Base interactions energy: -574.205 where: short stacking energy: -245.462 Base-Backbone interact. energy: 0.552 local terms energy: -269.284631 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -978.497072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.497072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.697072 (E_RNA) where: Base-Base interactions energy: -542.042 where: short stacking energy: -212.268 Base-Backbone interact. energy: 0.900 local terms energy: -255.555338 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -937.233397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.233397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.233397 (E_RNA) where: Base-Base interactions energy: -531.996 where: short stacking energy: -207.198 Base-Backbone interact. energy: -0.301 local terms energy: -224.935991 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -956.299648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.299648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.499648 (E_RNA) where: Base-Base interactions energy: -538.727 where: short stacking energy: -214.459 Base-Backbone interact. energy: 1.941 local terms energy: -237.713943 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -919.157873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.157873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.357873 (E_RNA) where: Base-Base interactions energy: -513.092 where: short stacking energy: -205.688 Base-Backbone interact. energy: -1.113 local terms energy: -223.153403 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -897.593235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.593235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.193235 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -206.836 Base-Backbone interact. energy: 1.948 local terms energy: -204.193331 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1172.835813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.835813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.835813 (E_RNA) where: Base-Base interactions energy: -685.911 where: short stacking energy: -287.764 Base-Backbone interact. energy: -0.140 local terms energy: -306.784536 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -78.395 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1141.202168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.202168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.602168 (E_RNA) where: Base-Base interactions energy: -658.540 where: short stacking energy: -268.855 Base-Backbone interact. energy: -2.924 local terms energy: -296.137457 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -70.478 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -76.956 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1107.616713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.616713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.416713 (E_RNA) where: Base-Base interactions energy: -630.379 where: short stacking energy: -261.803 Base-Backbone interact. energy: 0.092 local terms energy: -290.130606 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1048.442297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.442297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.842297 (E_RNA) where: Base-Base interactions energy: -604.817 where: short stacking energy: -255.111 Base-Backbone interact. energy: 0.202 local terms energy: -260.227062 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -71.335 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1032.213434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.213434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.013434 (E_RNA) where: Base-Base interactions energy: -569.106 where: short stacking energy: -229.618 Base-Backbone interact. energy: -0.482 local terms energy: -275.426023 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -980.854117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.854117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.454117 (E_RNA) where: Base-Base interactions energy: -566.283 where: short stacking energy: -221.840 Base-Backbone interact. energy: 0.050 local terms energy: -229.220907 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -64.069 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -978.981192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.981192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.581192 (E_RNA) where: Base-Base interactions energy: -559.522 where: short stacking energy: -211.908 Base-Backbone interact. energy: 8.840 local terms energy: -242.898606 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -922.835732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.835732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.635732 (E_RNA) where: Base-Base interactions energy: -521.077 where: short stacking energy: -208.847 Base-Backbone interact. energy: -1.305 local terms energy: -222.254162 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: -178.200 (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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -937.759262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.759262 (E_RNA) where: Base-Base interactions energy: -522.355 where: short stacking energy: -206.615 Base-Backbone interact. energy: -0.638 local terms energy: -234.766353 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -898.554003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.554003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.354003 (E_RNA) where: Base-Base interactions energy: -501.096 where: short stacking energy: -198.819 Base-Backbone interact. energy: -0.169 local terms energy: -219.088276 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1172.140837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.140837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.140837 (E_RNA) where: Base-Base interactions energy: -678.189 where: short stacking energy: -276.838 Base-Backbone interact. energy: -0.133 local terms energy: -313.818940 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1124.618179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.618179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.418179 (E_RNA) where: Base-Base interactions energy: -632.860 where: short stacking energy: -271.009 Base-Backbone interact. energy: -0.597 local terms energy: -303.961682 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1131.532826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.532826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.332826 (E_RNA) where: Base-Base interactions energy: -639.636 where: short stacking energy: -272.669 Base-Backbone interact. energy: -1.794 local terms energy: -302.902315 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: -187.200 (S_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: 333 Temperature: 1.050000 Total energy: -1044.879350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.879350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.279350 (E_RNA) where: Base-Base interactions energy: -593.762 where: short stacking energy: -258.198 Base-Backbone interact. energy: -1.085 local terms energy: -266.432736 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1027.127177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.127177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.727177 (E_RNA) where: Base-Base interactions energy: -593.313 where: short stacking energy: -247.428 Base-Backbone interact. energy: 2.171 local terms energy: -250.585354 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -972.767966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.767966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.567966 (E_RNA) where: Base-Base interactions energy: -548.076 where: short stacking energy: -224.325 Base-Backbone interact. energy: 2.035 local terms energy: -239.526992 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -955.307455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.307455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.707455 (E_RNA) where: Base-Base interactions energy: -529.280 where: short stacking energy: -208.250 Base-Backbone interact. energy: 1.332 local terms energy: -243.759557 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -943.687150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.687150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.287150 (E_RNA) where: Base-Base interactions energy: -542.863 where: short stacking energy: -203.695 Base-Backbone interact. energy: 0.562 local terms energy: -215.985996 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -884.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.008555 (E_RNA) where: Base-Base interactions energy: -493.870 where: short stacking energy: -190.713 Base-Backbone interact. energy: 1.642 local terms energy: -215.780817 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -889.491742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.491742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.891742 (E_RNA) where: Base-Base interactions energy: -492.302 where: short stacking energy: -194.426 Base-Backbone interact. energy: 2.190 local terms energy: -215.779220 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1178.187547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.187547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.787547 (E_RNA) where: Base-Base interactions energy: -685.823 where: short stacking energy: -288.102 Base-Backbone interact. energy: -0.661 local terms energy: -315.303692 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -86.465 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1112.198587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.198587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.998587 (E_RNA) where: Base-Base interactions energy: -635.518 where: short stacking energy: -264.877 Base-Backbone interact. energy: 0.113 local terms energy: -289.594107 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1108.025548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.025548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.425548 (E_RNA) where: Base-Base interactions energy: -640.037 where: short stacking energy: -267.951 Base-Backbone interact. energy: -0.195 local terms energy: -284.193482 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1046.415284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.415284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.215284 (E_RNA) where: Base-Base interactions energy: -582.063 where: short stacking energy: -260.019 Base-Backbone interact. energy: -0.162 local terms energy: -276.990234 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1038.837669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.837669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.637669 (E_RNA) where: Base-Base interactions energy: -595.198 where: short stacking energy: -245.000 Base-Backbone interact. energy: -1.176 local terms energy: -255.264137 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -971.790267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.790267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.190267 (E_RNA) where: Base-Base interactions energy: -516.582 where: short stacking energy: -208.069 Base-Backbone interact. energy: -0.409 local terms energy: -271.199208 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -64.395 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -946.199304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.199304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.399304 (E_RNA) where: Base-Base interactions energy: -518.156 where: short stacking energy: -203.689 Base-Backbone interact. energy: -0.932 local terms energy: -245.311284 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -954.785657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.785657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.585657 (E_RNA) where: Base-Base interactions energy: -536.547 where: short stacking energy: -218.417 Base-Backbone interact. energy: -3.260 local terms energy: -236.779118 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -901.885940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.885940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.485940 (E_RNA) where: Base-Base interactions energy: -480.631 where: short stacking energy: -196.115 Base-Backbone interact. energy: 1.409 local terms energy: -237.263540 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -185.400 (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: 334 Temperature: 1.350000 Total energy: -847.684798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.684798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.284798 (E_RNA) where: Base-Base interactions energy: -467.891 where: short stacking energy: -177.906 Base-Backbone interact. energy: -0.906 local terms energy: -202.488167 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1163.758643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.758643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.758643 (E_RNA) where: Base-Base interactions energy: -695.030 where: short stacking energy: -286.494 Base-Backbone interact. energy: -1.316 local terms energy: -287.413259 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1111.985012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.985012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.785012 (E_RNA) where: Base-Base interactions energy: -637.210 where: short stacking energy: -261.430 Base-Backbone interact. energy: -2.656 local terms energy: -284.918351 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: -187.200 (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: 335 Temperature: 1.000000 Total energy: -1101.465861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.465861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.065861 (E_RNA) where: Base-Base interactions energy: -635.378 where: short stacking energy: -260.862 Base-Backbone interact. energy: -0.959 local terms energy: -279.729060 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1044.504944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.504944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.104944 (E_RNA) where: Base-Base interactions energy: -593.127 where: short stacking energy: -242.663 Base-Backbone interact. energy: 0.874 local terms energy: -266.851206 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1039.929617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.929617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.929617 (E_RNA) where: Base-Base interactions energy: -589.416 where: short stacking energy: -249.786 Base-Backbone interact. energy: -0.578 local terms energy: -269.935828 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -979.208175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.208175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.608175 (E_RNA) where: Base-Base interactions energy: -560.045 where: short stacking energy: -231.766 Base-Backbone interact. energy: -1.162 local terms energy: -234.401204 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -955.209196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.809196 (E_RNA) where: Base-Base interactions energy: -538.598 where: short stacking energy: -209.147 Base-Backbone interact. energy: 1.371 local terms energy: -232.581888 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -938.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.901027 (E_RNA) where: Base-Base interactions energy: -538.186 where: short stacking energy: -213.329 Base-Backbone interact. energy: 1.488 local terms energy: -214.203159 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -939.405264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.405264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.805264 (E_RNA) where: Base-Base interactions energy: -515.286 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.977 local terms energy: -239.542768 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -62.590 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: -183.600 (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: 335 Temperature: 1.350000 Total energy: -850.237653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.237653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.837653 (E_RNA) where: Base-Base interactions energy: -473.429 where: short stacking energy: -186.127 Base-Backbone interact. energy: -0.101 local terms energy: -200.307469 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1129.683497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.683497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.483497 (E_RNA) where: Base-Base interactions energy: -646.265 where: short stacking energy: -271.205 Base-Backbone interact. energy: -0.647 local terms energy: -295.570841 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: -187.200 (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: 336 Temperature: 0.950000 Total energy: -1140.718193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.718193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.718193 (E_RNA) where: Base-Base interactions energy: -675.841 where: short stacking energy: -269.989 Base-Backbone interact. energy: -0.440 local terms energy: -284.436944 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1093.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.193979 (E_RNA) where: Base-Base interactions energy: -635.024 where: short stacking energy: -253.806 Base-Backbone interact. energy: -0.001 local terms energy: -271.168752 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -77.779 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1058.733460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.733460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.933460 (E_RNA) where: Base-Base interactions energy: -599.410 where: short stacking energy: -233.183 Base-Backbone interact. energy: -0.312 local terms energy: -277.211133 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1036.261535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.861535 (E_RNA) where: Base-Base interactions energy: -578.736 where: short stacking energy: -237.117 Base-Backbone interact. energy: -0.605 local terms energy: -271.521028 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -993.679425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.679425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.279425 (E_RNA) where: Base-Base interactions energy: -556.932 where: short stacking energy: -234.247 Base-Backbone interact. energy: -1.953 local terms energy: -249.393629 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -949.706888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.706888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.906888 (E_RNA) where: Base-Base interactions energy: -520.249 where: short stacking energy: -191.091 Base-Backbone interact. energy: 1.869 local terms energy: -249.527577 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -955.231333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.231333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.431333 (E_RNA) where: Base-Base interactions energy: -541.899 where: short stacking energy: -211.403 Base-Backbone interact. energy: -3.335 local terms energy: -237.197829 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -941.192642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.192642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.992642 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -195.307 Base-Backbone interact. energy: 1.162 local terms energy: -244.544559 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -873.044040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.044040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.044040 (E_RNA) where: Base-Base interactions energy: -488.245 where: short stacking energy: -183.038 Base-Backbone interact. energy: -1.090 local terms energy: -203.708823 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1134.363035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.363035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.763035 (E_RNA) where: Base-Base interactions energy: -670.484 where: short stacking energy: -271.571 Base-Backbone interact. energy: -0.516 local terms energy: -279.762812 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1158.242558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.242558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.842558 (E_RNA) where: Base-Base interactions energy: -679.680 where: short stacking energy: -285.143 Base-Backbone interact. energy: -0.391 local terms energy: -301.771596 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: -176.400 (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: 337 Temperature: 1.000000 Total energy: -1116.284074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.284074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.684074 (E_RNA) where: Base-Base interactions energy: -632.549 where: short stacking energy: -265.534 Base-Backbone interact. energy: -0.373 local terms energy: -299.762736 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1036.485516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.485516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.685516 (E_RNA) where: Base-Base interactions energy: -603.710 where: short stacking energy: -237.015 Base-Backbone interact. energy: 2.966 local terms energy: -253.941884 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1021.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.393304 (E_RNA) where: Base-Base interactions energy: -587.364 where: short stacking energy: -221.842 Base-Backbone interact. energy: -0.279 local terms energy: -250.750649 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -963.519801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.519801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.119801 (E_RNA) where: Base-Base interactions energy: -532.086 where: short stacking energy: -223.486 Base-Backbone interact. energy: -0.896 local terms energy: -245.137774 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -965.564476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.564476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.164476 (E_RNA) where: Base-Base interactions energy: -528.159 where: short stacking energy: -209.668 Base-Backbone interact. energy: -1.037 local terms energy: -250.968182 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -999.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.473720 (E_RNA) where: Base-Base interactions energy: -582.865 where: short stacking energy: -228.465 Base-Backbone interact. energy: 0.382 local terms energy: -232.990327 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -911.973064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.973064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.373064 (E_RNA) where: Base-Base interactions energy: -495.498 where: short stacking energy: -192.422 Base-Backbone interact. energy: 4.107 local terms energy: -236.982157 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: -183.600 (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: 337 Temperature: 1.350000 Total energy: -862.017382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.017382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.817382 (E_RNA) where: Base-Base interactions energy: -489.428 where: short stacking energy: -170.597 Base-Backbone interact. energy: 3.328 local terms energy: -197.716746 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1155.355498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.355498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.155498 (E_RNA) where: Base-Base interactions energy: -692.356 where: short stacking energy: -281.255 Base-Backbone interact. energy: -1.463 local terms energy: -283.336518 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1126.165107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.165107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.765107 (E_RNA) where: Base-Base interactions energy: -663.182 where: short stacking energy: -275.749 Base-Backbone interact. energy: -1.062 local terms energy: -276.521312 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: -185.400 (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: 338 Temperature: 1.000000 Total energy: -1081.815543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.815543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.415543 (E_RNA) where: Base-Base interactions energy: -617.086 where: short stacking energy: -268.831 Base-Backbone interact. energy: 0.518 local terms energy: -279.847594 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1066.877761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.877761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.677761 (E_RNA) where: Base-Base interactions energy: -608.832 where: short stacking energy: -244.025 Base-Backbone interact. energy: -1.864 local terms energy: -268.981398 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1036.009655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.009655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.809655 (E_RNA) where: Base-Base interactions energy: -593.317 where: short stacking energy: -254.535 Base-Backbone interact. energy: 0.178 local terms energy: -264.670342 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -978.394864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.394864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.794864 (E_RNA) where: Base-Base interactions energy: -552.023 where: short stacking energy: -220.545 Base-Backbone interact. energy: -0.780 local terms energy: -241.992145 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -990.712079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.712079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.312079 (E_RNA) where: Base-Base interactions energy: -559.914 where: short stacking energy: -220.447 Base-Backbone interact. energy: 0.289 local terms energy: -245.687880 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -939.426787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.426787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.626787 (E_RNA) where: Base-Base interactions energy: -542.521 where: short stacking energy: -209.174 Base-Backbone interact. energy: -0.273 local terms energy: -214.832876 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -908.967552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.967552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.167552 (E_RNA) where: Base-Base interactions energy: -474.688 where: short stacking energy: -177.751 Base-Backbone interact. energy: -2.073 local terms energy: -250.406492 where: bonds (distance) C4'-P energy: -62.115 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -889.857432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.857432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.657432 (E_RNA) where: Base-Base interactions energy: -500.165 where: short stacking energy: -180.544 Base-Backbone interact. energy: -0.562 local terms energy: -210.929913 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1161.770469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.770469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.570469 (E_RNA) where: Base-Base interactions energy: -676.524 where: short stacking energy: -277.987 Base-Backbone interact. energy: -0.798 local terms energy: -306.248152 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -76.778 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1124.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.567559 (E_RNA) where: Base-Base interactions energy: -660.605 where: short stacking energy: -266.723 Base-Backbone interact. energy: -1.048 local terms energy: -277.914916 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: -185.400 (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: 339 Temperature: 1.000000 Total energy: -1122.899963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.899963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.499963 (E_RNA) where: Base-Base interactions energy: -640.870 where: short stacking energy: -260.443 Base-Backbone interact. energy: -0.562 local terms energy: -296.067833 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -79.271 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1075.133346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.133346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.733346 (E_RNA) where: Base-Base interactions energy: -625.478 where: short stacking energy: -258.784 Base-Backbone interact. energy: 0.904 local terms energy: -265.160014 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -67.930 Dist. restrs. and SS energy: -185.400 (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: 339 Temperature: 1.100000 Total energy: -1052.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.572185 (E_RNA) where: Base-Base interactions energy: -595.896 where: short stacking energy: -242.796 Base-Backbone interact. energy: 1.666 local terms energy: -271.342436 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -59.211 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -998.325796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.325796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.725796 (E_RNA) where: Base-Base interactions energy: -572.474 where: short stacking energy: -227.701 Base-Backbone interact. energy: -2.949 local terms energy: -239.302500 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -968.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.422587 (E_RNA) where: Base-Base interactions energy: -546.826 where: short stacking energy: -215.748 Base-Backbone interact. energy: -1.662 local terms energy: -235.934728 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -963.028813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.028813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.228813 (E_RNA) where: Base-Base interactions energy: -538.256 where: short stacking energy: -210.715 Base-Backbone interact. energy: 1.744 local terms energy: -244.716581 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -892.869186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.869186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.669186 (E_RNA) where: Base-Base interactions energy: -487.511 where: short stacking energy: -196.223 Base-Backbone interact. energy: -1.074 local terms energy: -226.084002 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -872.501195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.501195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.901195 (E_RNA) where: Base-Base interactions energy: -485.742 where: short stacking energy: -184.994 Base-Backbone interact. energy: -1.640 local terms energy: -201.519184 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1171.389572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.389572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.589572 (E_RNA) where: Base-Base interactions energy: -680.326 where: short stacking energy: -270.510 Base-Backbone interact. energy: -0.808 local terms energy: -308.455610 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -83.234 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1120.144349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.144349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.944349 (E_RNA) where: Base-Base interactions energy: -646.875 where: short stacking energy: -253.880 Base-Backbone interact. energy: -1.316 local terms energy: -284.753038 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: -187.200 (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: 340 Temperature: 1.000000 Total energy: -1108.690331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.690331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.490331 (E_RNA) where: Base-Base interactions energy: -638.436 where: short stacking energy: -266.963 Base-Backbone interact. energy: 0.319 local terms energy: -283.372468 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -187.200 (S_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: 340 Temperature: 1.050000 Total energy: -1062.531223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.531223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.331223 (E_RNA) where: Base-Base interactions energy: -597.789 where: short stacking energy: -243.510 Base-Backbone interact. energy: 0.133 local terms energy: -277.674797 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1037.812212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.812212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.212212 (E_RNA) where: Base-Base interactions energy: -572.400 where: short stacking energy: -230.522 Base-Backbone interact. energy: -2.230 local terms energy: -279.582484 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -975.491972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.491972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.891972 (E_RNA) where: Base-Base interactions energy: -552.640 where: short stacking energy: -229.350 Base-Backbone interact. energy: 0.238 local terms energy: -239.489812 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -967.308740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.908740 (E_RNA) where: Base-Base interactions energy: -529.516 where: short stacking energy: -211.315 Base-Backbone interact. energy: -0.885 local terms energy: -251.507599 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -937.082062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.082062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.682062 (E_RNA) where: Base-Base interactions energy: -506.016 where: short stacking energy: -198.715 Base-Backbone interact. energy: -0.217 local terms energy: -245.448453 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -883.297437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.297437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.297437 (E_RNA) where: Base-Base interactions energy: -489.322 where: short stacking energy: -186.460 Base-Backbone interact. energy: 2.467 local terms energy: -216.442713 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -894.275289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.275289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.475289 (E_RNA) where: Base-Base interactions energy: -490.247 where: short stacking energy: -194.365 Base-Backbone interact. energy: -0.412 local terms energy: -221.815608 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1166.942106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.942106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.142106 (E_RNA) where: Base-Base interactions energy: -671.019 where: short stacking energy: -274.391 Base-Backbone interact. energy: -0.506 local terms energy: -322.616460 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -59.941 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -56.208 tors. eta vs tors. theta energy: -81.911 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1128.570562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.570562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.970562 (E_RNA) where: Base-Base interactions energy: -640.888 where: short stacking energy: -269.204 Base-Backbone interact. energy: -0.565 local terms energy: -303.517434 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1117.825164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.825164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.625164 (E_RNA) where: Base-Base interactions energy: -653.300 where: short stacking energy: -267.920 Base-Backbone interact. energy: -0.200 local terms energy: -277.125329 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -1052.622370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.622370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.022370 (E_RNA) where: Base-Base interactions energy: -592.756 where: short stacking energy: -240.019 Base-Backbone interact. energy: -1.086 local terms energy: -275.180213 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1065.862999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.862999 (E_RNA) where: Base-Base interactions energy: -599.464 where: short stacking energy: -245.367 Base-Backbone interact. energy: -0.311 local terms energy: -286.087688 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -974.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.955232 (E_RNA) where: Base-Base interactions energy: -565.237 where: short stacking energy: -224.046 Base-Backbone interact. energy: -0.861 local terms energy: -226.857505 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -953.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.550045 (E_RNA) where: Base-Base interactions energy: -533.191 where: short stacking energy: -207.999 Base-Backbone interact. energy: -0.884 local terms energy: -232.474686 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -908.632806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.632806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.232806 (E_RNA) where: Base-Base interactions energy: -506.967 where: short stacking energy: -190.658 Base-Backbone interact. energy: 2.486 local terms energy: -218.752441 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -903.321815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.321815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.521815 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -195.008 Base-Backbone interact. energy: -2.771 local terms energy: -232.717896 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -904.020545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.020545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.420545 (E_RNA) where: Base-Base interactions energy: -504.237 where: short stacking energy: -202.786 Base-Backbone interact. energy: 1.319 local terms energy: -217.502963 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1156.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.635441 (E_RNA) where: Base-Base interactions energy: -684.291 where: short stacking energy: -284.399 Base-Backbone interact. energy: 0.426 local terms energy: -295.770904 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -83.845 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1110.601397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.601397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.401397 (E_RNA) where: Base-Base interactions energy: -639.653 where: short stacking energy: -267.443 Base-Backbone interact. energy: 1.072 local terms energy: -284.820298 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1095.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.072055 (E_RNA) where: Base-Base interactions energy: -636.890 where: short stacking energy: -255.253 Base-Backbone interact. energy: -0.938 local terms energy: -274.243945 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1060.623093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.623093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.423093 (E_RNA) where: Base-Base interactions energy: -606.716 where: short stacking energy: -254.051 Base-Backbone interact. energy: 1.439 local terms energy: -268.146255 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: -187.200 (S_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: 342 Temperature: 1.100000 Total energy: -1050.807231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.807231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.607231 (E_RNA) where: Base-Base interactions energy: -588.136 where: short stacking energy: -245.028 Base-Backbone interact. energy: -0.662 local terms energy: -274.809648 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -967.819827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.819827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.419827 (E_RNA) where: Base-Base interactions energy: -547.249 where: short stacking energy: -228.746 Base-Backbone interact. energy: -0.391 local terms energy: -234.780086 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -961.843996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.843996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.443996 (E_RNA) where: Base-Base interactions energy: -537.472 where: short stacking energy: -215.825 Base-Backbone interact. energy: 2.777 local terms energy: -241.749183 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -937.497149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.497149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.697149 (E_RNA) where: Base-Base interactions energy: -503.685 where: short stacking energy: -195.325 Base-Backbone interact. energy: -0.188 local terms energy: -251.823912 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -903.132589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.132589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.132589 (E_RNA) where: Base-Base interactions energy: -517.484 where: short stacking energy: -193.409 Base-Backbone interact. energy: -1.588 local terms energy: -204.060223 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -869.064046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.064046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.664046 (E_RNA) where: Base-Base interactions energy: -482.165 where: short stacking energy: -190.993 Base-Backbone interact. energy: -1.886 local terms energy: -199.613078 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1165.008667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.608667 (E_RNA) where: Base-Base interactions energy: -688.681 where: short stacking energy: -287.837 Base-Backbone interact. energy: -0.833 local terms energy: -299.094876 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1125.134975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.134975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.334975 (E_RNA) where: Base-Base interactions energy: -649.359 where: short stacking energy: -271.422 Base-Backbone interact. energy: -1.470 local terms energy: -292.506424 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1090.965607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.965607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.765607 (E_RNA) where: Base-Base interactions energy: -633.828 where: short stacking energy: -263.735 Base-Backbone interact. energy: -0.663 local terms energy: -269.274737 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: -187.200 (S_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: 343 Temperature: 1.050000 Total energy: -1054.549410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.549410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.949410 (E_RNA) where: Base-Base interactions energy: -599.201 where: short stacking energy: -270.371 Base-Backbone interact. energy: -0.529 local terms energy: -271.219319 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1033.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.433435 (E_RNA) where: Base-Base interactions energy: -571.216 where: short stacking energy: -231.876 Base-Backbone interact. energy: -2.112 local terms energy: -276.106007 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -987.545767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.545767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.145767 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -213.199 Base-Backbone interact. energy: 0.516 local terms energy: -267.452958 where: bonds (distance) C4'-P energy: -67.223 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -947.913428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.913428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.713428 (E_RNA) where: Base-Base interactions energy: -522.512 where: short stacking energy: -212.312 Base-Backbone interact. energy: -0.027 local terms energy: -238.173843 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -906.565827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.565827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.965827 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -188.617 Base-Backbone interact. energy: 0.692 local terms energy: -229.681339 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -903.334019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.334019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.534019 (E_RNA) where: Base-Base interactions energy: -483.074 where: short stacking energy: -185.723 Base-Backbone interact. energy: 1.822 local terms energy: -240.282259 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -866.214506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.214506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.214506 (E_RNA) where: Base-Base interactions energy: -472.520 where: short stacking energy: -182.660 Base-Backbone interact. energy: -1.623 local terms energy: -212.072402 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1174.069265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.069265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.069265 (E_RNA) where: Base-Base interactions energy: -694.919 where: short stacking energy: -286.979 Base-Backbone interact. energy: -1.528 local terms energy: -297.622218 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1114.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.952915 (E_RNA) where: Base-Base interactions energy: -660.381 where: short stacking energy: -258.871 Base-Backbone interact. energy: -0.672 local terms energy: -265.899848 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: -187.200 (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: 344 Temperature: 1.000000 Total energy: -1092.394148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.394148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.394148 (E_RNA) where: Base-Base interactions energy: -631.061 where: short stacking energy: -267.081 Base-Backbone interact. energy: 0.849 local terms energy: -282.182589 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -70.487 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1071.058933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.058933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.458933 (E_RNA) where: Base-Base interactions energy: -600.965 where: short stacking energy: -255.596 Base-Backbone interact. energy: -2.796 local terms energy: -283.697108 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1025.389473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.389473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.789473 (E_RNA) where: Base-Base interactions energy: -593.965 where: short stacking energy: -238.096 Base-Backbone interact. energy: -1.166 local terms energy: -246.659335 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -976.265013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.865013 (E_RNA) where: Base-Base interactions energy: -540.943 where: short stacking energy: -222.229 Base-Backbone interact. energy: 1.760 local terms energy: -251.682759 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -924.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.902609 (E_RNA) where: Base-Base interactions energy: -522.919 where: short stacking energy: -205.199 Base-Backbone interact. energy: -0.020 local terms energy: -221.963788 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -942.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.818266 (E_RNA) where: Base-Base interactions energy: -506.730 where: short stacking energy: -188.319 Base-Backbone interact. energy: -2.132 local terms energy: -251.956977 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -880.508602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.508602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.108602 (E_RNA) where: Base-Base interactions energy: -482.551 where: short stacking energy: -187.617 Base-Backbone interact. energy: -0.777 local terms energy: -211.780480 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -884.625982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.625982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.425982 (E_RNA) where: Base-Base interactions energy: -471.678 where: short stacking energy: -170.156 Base-Backbone interact. energy: 1.241 local terms energy: -235.989142 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1174.629705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.629705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.229705 (E_RNA) where: Base-Base interactions energy: -706.516 where: short stacking energy: -299.480 Base-Backbone interact. energy: -0.612 local terms energy: -291.102342 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1122.917003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.917003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.517003 (E_RNA) where: Base-Base interactions energy: -641.073 where: short stacking energy: -265.356 Base-Backbone interact. energy: 3.555 local terms energy: -299.998798 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -49.076 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1109.430983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.430983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.630983 (E_RNA) where: Base-Base interactions energy: -646.070 where: short stacking energy: -260.510 Base-Backbone interact. energy: -1.731 local terms energy: -279.830529 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1046.850384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.850384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.050384 (E_RNA) where: Base-Base interactions energy: -603.350 where: short stacking energy: -246.094 Base-Backbone interact. energy: -1.160 local terms energy: -260.540843 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1017.946583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.946583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.546583 (E_RNA) where: Base-Base interactions energy: -575.736 where: short stacking energy: -232.496 Base-Backbone interact. energy: -2.157 local terms energy: -254.653715 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: -185.400 (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: 345 Temperature: 1.150000 Total energy: -976.304407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.304407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.904407 (E_RNA) where: Base-Base interactions energy: -545.601 where: short stacking energy: -216.716 Base-Backbone interact. energy: -0.578 local terms energy: -244.725524 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -947.578284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.578284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.178284 (E_RNA) where: Base-Base interactions energy: -519.022 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.617 local terms energy: -242.539164 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -884.727792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.727792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.727792 (E_RNA) where: Base-Base interactions energy: -476.541 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.209 local terms energy: -227.977546 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -906.721181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.721181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.321181 (E_RNA) where: Base-Base interactions energy: -494.833 where: short stacking energy: -183.945 Base-Backbone interact. energy: 1.762 local terms energy: -228.249997 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -887.182469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.182469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982469 (E_RNA) where: Base-Base interactions energy: -495.016 where: short stacking energy: -199.189 Base-Backbone interact. energy: -0.491 local terms energy: -213.474861 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1172.496926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.496926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.296926 (E_RNA) where: Base-Base interactions energy: -702.148 where: short stacking energy: -300.987 Base-Backbone interact. energy: -0.674 local terms energy: -291.474269 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1117.908723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.908723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.508723 (E_RNA) where: Base-Base interactions energy: -634.312 where: short stacking energy: -257.779 Base-Backbone interact. energy: -0.304 local terms energy: -297.892904 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -77.475 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1106.448920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.448920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.048920 (E_RNA) where: Base-Base interactions energy: -629.069 where: short stacking energy: -247.857 Base-Backbone interact. energy: -1.148 local terms energy: -290.832579 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1056.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.760346 (E_RNA) where: Base-Base interactions energy: -588.504 where: short stacking energy: -245.270 Base-Backbone interact. energy: -0.717 local terms energy: -285.539077 where: bonds (distance) C4'-P energy: -62.625 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -72.415 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -986.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.666616 (E_RNA) where: Base-Base interactions energy: -547.440 where: short stacking energy: -205.359 Base-Backbone interact. energy: -1.966 local terms energy: -250.260240 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1004.631594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.631594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.231594 (E_RNA) where: Base-Base interactions energy: -561.462 where: short stacking energy: -229.443 Base-Backbone interact. energy: -1.109 local terms energy: -256.660990 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -949.569992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.569992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.169992 (E_RNA) where: Base-Base interactions energy: -534.940 where: short stacking energy: -202.012 Base-Backbone interact. energy: -0.415 local terms energy: -228.814754 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -902.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.520910 (E_RNA) where: Base-Base interactions energy: -490.043 where: short stacking energy: -197.236 Base-Backbone interact. energy: -1.217 local terms energy: -231.261031 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -929.615922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.615922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.015922 (E_RNA) where: Base-Base interactions energy: -515.239 where: short stacking energy: -196.098 Base-Backbone interact. energy: -1.014 local terms energy: -229.762070 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: -183.600 (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: 346 Temperature: 1.350000 Total energy: -874.504597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.504597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104597 (E_RNA) where: Base-Base interactions energy: -495.966 where: short stacking energy: -185.105 Base-Backbone interact. energy: 3.267 local terms energy: -196.404672 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1167.622357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.622357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.622357 (E_RNA) where: Base-Base interactions energy: -668.709 where: short stacking energy: -278.332 Base-Backbone interact. energy: -0.527 local terms energy: -318.386387 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1143.870500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.870500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.070500 (E_RNA) where: Base-Base interactions energy: -668.393 where: short stacking energy: -275.507 Base-Backbone interact. energy: -1.225 local terms energy: -292.452855 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -64.797 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1088.583546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.583546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.383546 (E_RNA) where: Base-Base interactions energy: -611.156 where: short stacking energy: -263.885 Base-Backbone interact. energy: 0.874 local terms energy: -291.101731 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: -187.200 (S_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: 347 Temperature: 1.050000 Total energy: -1050.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.255592 (E_RNA) where: Base-Base interactions energy: -594.452 where: short stacking energy: -245.792 Base-Backbone interact. energy: -3.771 local terms energy: -269.032334 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -997.211843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.211843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.411843 (E_RNA) where: Base-Base interactions energy: -573.703 where: short stacking energy: -241.298 Base-Backbone interact. energy: -1.010 local terms energy: -240.698136 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: -181.800 (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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1008.922067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.922067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.122067 (E_RNA) where: Base-Base interactions energy: -573.360 where: short stacking energy: -241.516 Base-Backbone interact. energy: -2.834 local terms energy: -250.928097 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -64.359 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -931.890022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.890022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.490022 (E_RNA) where: Base-Base interactions energy: -511.793 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.513 local terms energy: -234.183849 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -926.348920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.348920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.748920 (E_RNA) where: Base-Base interactions energy: -508.378 where: short stacking energy: -201.326 Base-Backbone interact. energy: -0.574 local terms energy: -233.797091 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -921.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.767386 (E_RNA) where: Base-Base interactions energy: -502.220 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.728 local terms energy: -234.819030 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: -183.600 (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: 347 Temperature: 1.350000 Total energy: -887.093498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.093498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.093498 (E_RNA) where: Base-Base interactions energy: -493.676 where: short stacking energy: -196.520 Base-Backbone interact. energy: 1.395 local terms energy: -214.812077 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1173.752875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.752875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.552875 (E_RNA) where: Base-Base interactions energy: -687.603 where: short stacking energy: -289.872 Base-Backbone interact. energy: 2.612 local terms energy: -310.561903 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1123.904635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.904635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.704635 (E_RNA) where: Base-Base interactions energy: -655.286 where: short stacking energy: -259.145 Base-Backbone interact. energy: -0.894 local terms energy: -280.524538 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1095.724296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.724296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.124296 (E_RNA) where: Base-Base interactions energy: -642.616 where: short stacking energy: -276.055 Base-Backbone interact. energy: -2.621 local terms energy: -266.887000 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -78.214 Dist. restrs. and SS energy: -183.600 (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: 348 Temperature: 1.050000 Total energy: -1050.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.219971 (E_RNA) where: Base-Base interactions energy: -589.619 where: short stacking energy: -251.363 Base-Backbone interact. energy: -0.469 local terms energy: -273.132558 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1018.027882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.027882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.627882 (E_RNA) where: Base-Base interactions energy: -567.268 where: short stacking energy: -229.103 Base-Backbone interact. energy: -0.887 local terms energy: -264.473241 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -68.742 Dist. restrs. and SS energy: -185.400 (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: 348 Temperature: 1.150000 Total energy: -975.950133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.950133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.750133 (E_RNA) where: Base-Base interactions energy: -544.484 where: short stacking energy: -210.060 Base-Backbone interact. energy: -1.707 local terms energy: -242.559210 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -930.440828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.440828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.440828 (E_RNA) where: Base-Base interactions energy: -519.882 where: short stacking energy: -204.194 Base-Backbone interact. energy: -0.272 local terms energy: -230.286957 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -917.117984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.117984 (E_RNA) where: Base-Base interactions energy: -507.441 where: short stacking energy: -199.068 Base-Backbone interact. energy: -0.853 local terms energy: -228.823262 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -893.373287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.373287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.173287 (E_RNA) where: Base-Base interactions energy: -504.786 where: short stacking energy: -192.102 Base-Backbone interact. energy: -1.186 local terms energy: -209.200372 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -877.893077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.893077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.293077 (E_RNA) where: Base-Base interactions energy: -498.057 where: short stacking energy: -197.355 Base-Backbone interact. energy: -1.832 local terms energy: -212.404548 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1165.672297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.672297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.672297 (E_RNA) where: Base-Base interactions energy: -699.533 where: short stacking energy: -299.353 Base-Backbone interact. energy: 1.040 local terms energy: -287.179270 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -85.577 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1113.839958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.839958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.639958 (E_RNA) where: Base-Base interactions energy: -643.058 where: short stacking energy: -255.611 Base-Backbone interact. energy: -0.168 local terms energy: -283.414797 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1080.342920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.542920 (E_RNA) where: Base-Base interactions energy: -625.444 where: short stacking energy: -262.115 Base-Backbone interact. energy: -0.424 local terms energy: -272.675103 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -68.394 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1051.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.682783 (E_RNA) where: Base-Base interactions energy: -609.794 where: short stacking energy: -260.557 Base-Backbone interact. energy: 0.044 local terms energy: -261.933108 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1019.857612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.857612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.457612 (E_RNA) where: Base-Base interactions energy: -589.180 where: short stacking energy: -239.300 Base-Backbone interact. energy: 0.083 local terms energy: -245.360065 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: -185.400 (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: 349 Temperature: 1.150000 Total energy: -964.886096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.886096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.286096 (E_RNA) where: Base-Base interactions energy: -545.137 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.979 local terms energy: -235.170017 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -62.527 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -931.482162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.882162 (E_RNA) where: Base-Base interactions energy: -512.643 where: short stacking energy: -195.579 Base-Backbone interact. energy: -1.339 local terms energy: -233.899391 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -926.742312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.742312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.942312 (E_RNA) where: Base-Base interactions energy: -517.553 where: short stacking energy: -195.648 Base-Backbone interact. energy: 1.711 local terms energy: -229.100482 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -898.987163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.987163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.587163 (E_RNA) where: Base-Base interactions energy: -506.029 where: short stacking energy: -190.091 Base-Backbone interact. energy: 0.529 local terms energy: -217.087729 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -871.598415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.598415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.398415 (E_RNA) where: Base-Base interactions energy: -478.165 where: short stacking energy: -176.393 Base-Backbone interact. energy: -1.309 local terms energy: -213.924869 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1157.190190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.190190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.990190 (E_RNA) where: Base-Base interactions energy: -677.928 where: short stacking energy: -290.423 Base-Backbone interact. energy: 0.269 local terms energy: -301.330952 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -90.889 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1117.026992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.026992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.626992 (E_RNA) where: Base-Base interactions energy: -644.522 where: short stacking energy: -267.162 Base-Backbone interact. energy: -1.889 local terms energy: -285.216049 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: -185.400 (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: 350 Temperature: 1.000000 Total energy: -1069.666349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.666349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.266349 (E_RNA) where: Base-Base interactions energy: -604.384 where: short stacking energy: -246.466 Base-Backbone interact. energy: -0.596 local terms energy: -279.286034 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1068.273435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.273435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.073435 (E_RNA) where: Base-Base interactions energy: -609.292 where: short stacking energy: -255.958 Base-Backbone interact. energy: -1.179 local terms energy: -270.602819 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -77.711 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1008.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.162274 (E_RNA) where: Base-Base interactions energy: -569.427 where: short stacking energy: -230.855 Base-Backbone interact. energy: -2.324 local terms energy: -251.412013 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: -185.400 (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: 350 Temperature: 1.150000 Total energy: -995.229119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.229119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.229119 (E_RNA) where: Base-Base interactions energy: -545.177 where: short stacking energy: -223.554 Base-Backbone interact. energy: 1.642 local terms energy: -271.693694 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -958.104622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.104622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.304622 (E_RNA) where: Base-Base interactions energy: -551.060 where: short stacking energy: -219.360 Base-Backbone interact. energy: -1.154 local terms energy: -224.090687 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -939.804266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.804266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.004266 (E_RNA) where: Base-Base interactions energy: -532.927 where: short stacking energy: -205.149 Base-Backbone interact. energy: -0.534 local terms energy: -224.543935 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -896.498328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.498328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.298328 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -193.525 Base-Backbone interact. energy: -1.013 local terms energy: -217.674255 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -910.411648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.411648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.211648 (E_RNA) where: Base-Base interactions energy: -498.537 where: short stacking energy: -209.585 Base-Backbone interact. energy: -0.492 local terms energy: -224.182474 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1166.222414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.222414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.822414 (E_RNA) where: Base-Base interactions energy: -674.795 where: short stacking energy: -285.633 Base-Backbone interact. energy: -0.509 local terms energy: -314.518455 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -85.272 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1128.423726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.423726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.023726 (E_RNA) where: Base-Base interactions energy: -638.827 where: short stacking energy: -256.084 Base-Backbone interact. energy: -0.358 local terms energy: -303.839152 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -52.939 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: -185.400 (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: 351 Temperature: 1.000000 Total energy: -1099.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.365549 (E_RNA) where: Base-Base interactions energy: -636.541 where: short stacking energy: -270.628 Base-Backbone interact. energy: -0.795 local terms energy: -279.029513 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1035.298827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.498827 (E_RNA) where: Base-Base interactions energy: -594.720 where: short stacking energy: -240.696 Base-Backbone interact. energy: 0.007 local terms energy: -258.786372 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1024.139137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.139137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.739137 (E_RNA) where: Base-Base interactions energy: -576.445 where: short stacking energy: -240.287 Base-Backbone interact. energy: -0.604 local terms energy: -261.689560 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: -185.400 (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: 351 Temperature: 1.150000 Total energy: -980.916577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.916577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.316577 (E_RNA) where: Base-Base interactions energy: -565.961 where: short stacking energy: -212.824 Base-Backbone interact. energy: 0.929 local terms energy: -232.284296 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -952.565546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.565546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.965546 (E_RNA) where: Base-Base interactions energy: -530.085 where: short stacking energy: -209.570 Base-Backbone interact. energy: 1.155 local terms energy: -240.035556 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -916.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.868627 (E_RNA) where: Base-Base interactions energy: -508.864 where: short stacking energy: -194.576 Base-Backbone interact. energy: -0.223 local terms energy: -225.781603 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -909.355280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.355280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.755280 (E_RNA) where: Base-Base interactions energy: -505.256 where: short stacking energy: -185.498 Base-Backbone interact. energy: -1.794 local terms energy: -218.704986 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -876.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.859478 (E_RNA) where: Base-Base interactions energy: -482.013 where: short stacking energy: -181.255 Base-Backbone interact. energy: 0.171 local terms energy: -211.017373 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1150.225595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.225595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.225595 (E_RNA) where: Base-Base interactions energy: -679.861 where: short stacking energy: -268.368 Base-Backbone interact. energy: -1.332 local terms energy: -289.033030 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1120.143744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.143744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.343744 (E_RNA) where: Base-Base interactions energy: -657.509 where: short stacking energy: -270.900 Base-Backbone interact. energy: -0.215 local terms energy: -280.619306 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: -181.800 (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: 352 Temperature: 1.000000 Total energy: -1066.235974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.235974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.835974 (E_RNA) where: Base-Base interactions energy: -605.564 where: short stacking energy: -230.687 Base-Backbone interact. energy: -1.116 local terms energy: -274.156480 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -63.589 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1103.506498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.506498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.106498 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -269.402 Base-Backbone interact. energy: 0.731 local terms energy: -281.798312 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -997.530624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.530624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.130624 (E_RNA) where: Base-Base interactions energy: -564.185 where: short stacking energy: -219.298 Base-Backbone interact. energy: -1.045 local terms energy: -246.900286 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1013.245910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.245910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.845910 (E_RNA) where: Base-Base interactions energy: -569.758 where: short stacking energy: -228.256 Base-Backbone interact. energy: -0.097 local terms energy: -257.991568 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -932.505453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.505453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.105453 (E_RNA) where: Base-Base interactions energy: -506.922 where: short stacking energy: -191.113 Base-Backbone interact. energy: -1.320 local terms energy: -247.863313 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -940.174361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.174361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.774361 (E_RNA) where: Base-Base interactions energy: -517.884 where: short stacking energy: -196.339 Base-Backbone interact. energy: -0.591 local terms energy: -236.299283 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -911.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.058986 (E_RNA) where: Base-Base interactions energy: -505.790 where: short stacking energy: -196.331 Base-Backbone interact. energy: 0.218 local terms energy: -222.486397 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -888.919200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.919200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.919200 (E_RNA) where: Base-Base interactions energy: -483.358 where: short stacking energy: -173.831 Base-Backbone interact. energy: 0.011 local terms energy: -225.571970 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1174.391994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.391994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.991994 (E_RNA) where: Base-Base interactions energy: -681.991 where: short stacking energy: -297.331 Base-Backbone interact. energy: -1.168 local terms energy: -314.832861 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -176.400 (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: 353 Temperature: 0.950000 Total energy: -1070.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.033202 (E_RNA) where: Base-Base interactions energy: -608.606 where: short stacking energy: -253.273 Base-Backbone interact. energy: 0.360 local terms energy: -274.786834 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1105.273848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.873848 (E_RNA) where: Base-Base interactions energy: -645.224 where: short stacking energy: -260.237 Base-Backbone interact. energy: 0.715 local terms energy: -275.364364 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1072.914832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.914832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.914832 (E_RNA) where: Base-Base interactions energy: -617.285 where: short stacking energy: -265.583 Base-Backbone interact. energy: 0.389 local terms energy: -276.019279 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1008.276008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.276008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.076008 (E_RNA) where: Base-Base interactions energy: -573.406 where: short stacking energy: -224.951 Base-Backbone interact. energy: -0.209 local terms energy: -247.461681 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1011.483521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.483521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.483521 (E_RNA) where: Base-Base interactions energy: -569.985 where: short stacking energy: -234.544 Base-Backbone interact. energy: -0.756 local terms energy: -260.742283 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -958.649991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.649991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.049991 (E_RNA) where: Base-Base interactions energy: -543.619 where: short stacking energy: -220.081 Base-Backbone interact. energy: -1.052 local terms energy: -230.379357 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -938.416443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.416443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.016443 (E_RNA) where: Base-Base interactions energy: -525.610 where: short stacking energy: -209.060 Base-Backbone interact. energy: 3.245 local terms energy: -230.651604 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -891.830654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.830654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.230654 (E_RNA) where: Base-Base interactions energy: -490.204 where: short stacking energy: -185.655 Base-Backbone interact. energy: -0.387 local terms energy: -217.639740 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -888.434378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.434378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.634378 (E_RNA) where: Base-Base interactions energy: -485.613 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.281 local terms energy: -220.740342 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1174.524500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.524500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.524500 (E_RNA) where: Base-Base interactions energy: -705.430 where: short stacking energy: -286.394 Base-Backbone interact. energy: -1.006 local terms energy: -288.089011 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1076.718115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.718115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.518115 (E_RNA) where: Base-Base interactions energy: -622.778 where: short stacking energy: -263.408 Base-Backbone interact. energy: -2.452 local terms energy: -264.288261 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -187.200 (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: 354 Temperature: 1.000000 Total energy: -1123.008761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.008761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.808761 (E_RNA) where: Base-Base interactions energy: -650.887 where: short stacking energy: -263.099 Base-Backbone interact. energy: -0.750 local terms energy: -284.170985 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: -187.200 (S_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: -1077.790635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.790635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.590635 (E_RNA) where: Base-Base interactions energy: -626.607 where: short stacking energy: -254.728 Base-Backbone interact. energy: 0.080 local terms energy: -264.063123 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: -187.200 (S_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: 354 Temperature: 1.100000 Total energy: -1018.021145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.021145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.421145 (E_RNA) where: Base-Base interactions energy: -581.128 where: short stacking energy: -239.063 Base-Backbone interact. energy: 2.852 local terms energy: -265.145786 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: -174.600 (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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -951.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.167175 (E_RNA) where: Base-Base interactions energy: -546.680 where: short stacking energy: -211.653 Base-Backbone interact. energy: 2.410 local terms energy: -221.896598 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -978.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.594615 (E_RNA) where: Base-Base interactions energy: -548.030 where: short stacking energy: -219.370 Base-Backbone interact. energy: -1.608 local terms energy: -243.956197 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -940.033180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.033180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.433180 (E_RNA) where: Base-Base interactions energy: -542.196 where: short stacking energy: -212.436 Base-Backbone interact. energy: 1.830 local terms energy: -216.067516 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -871.267635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.267635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.667635 (E_RNA) where: Base-Base interactions energy: -477.272 where: short stacking energy: -185.909 Base-Backbone interact. energy: -0.577 local terms energy: -209.818530 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -896.385727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.385727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.585727 (E_RNA) where: Base-Base interactions energy: -520.377 where: short stacking energy: -206.972 Base-Backbone interact. energy: -0.971 local terms energy: -193.237807 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1175.943797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.743797 (E_RNA) where: Base-Base interactions energy: -700.547 where: short stacking energy: -290.594 Base-Backbone interact. energy: 0.175 local terms energy: -297.371346 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1136.598279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.598279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.798279 (E_RNA) where: Base-Base interactions energy: -650.331 where: short stacking energy: -270.397 Base-Backbone interact. energy: -0.633 local terms energy: -303.833754 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: -181.800 (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: 355 Temperature: 1.000000 Total energy: -1061.163857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.163857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.563857 (E_RNA) where: Base-Base interactions energy: -605.782 where: short stacking energy: -252.613 Base-Backbone interact. energy: -0.893 local terms energy: -270.889055 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: -183.600 (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: 355 Temperature: 1.050000 Total energy: -1096.078290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.078290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.478290 (E_RNA) where: Base-Base interactions energy: -614.397 where: short stacking energy: -255.160 Base-Backbone interact. energy: 0.777 local terms energy: -298.857877 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -61.052 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1015.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.031556 (E_RNA) where: Base-Base interactions energy: -561.735 where: short stacking energy: -243.938 Base-Backbone interact. energy: 1.202 local terms energy: -273.498453 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: -181.800 (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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -995.837933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.837933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.637933 (E_RNA) where: Base-Base interactions energy: -544.802 where: short stacking energy: -218.074 Base-Backbone interact. energy: 0.576 local terms energy: -264.412756 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -958.039662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.039662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.639662 (E_RNA) where: Base-Base interactions energy: -531.962 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.054 local terms energy: -240.624045 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -907.358553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.358553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.158553 (E_RNA) where: Base-Base interactions energy: -495.269 where: short stacking energy: -185.887 Base-Backbone interact. energy: 0.424 local terms energy: -225.313141 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -901.845439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.845439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.645439 (E_RNA) where: Base-Base interactions energy: -509.423 where: short stacking energy: -200.356 Base-Backbone interact. energy: 2.287 local terms energy: -207.510052 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -904.986298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.986298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.986298 (E_RNA) where: Base-Base interactions energy: -513.659 where: short stacking energy: -197.084 Base-Backbone interact. energy: -0.555 local terms energy: -210.772714 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1166.898935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.898935 (E_RNA) where: Base-Base interactions energy: -683.309 where: short stacking energy: -286.237 Base-Backbone interact. energy: 2.262 local terms energy: -305.851642 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1135.679303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.079303 (E_RNA) where: Base-Base interactions energy: -662.329 where: short stacking energy: -281.829 Base-Backbone interact. energy: 0.335 local terms energy: -290.085833 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1072.084689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.084689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.684689 (E_RNA) where: Base-Base interactions energy: -628.386 where: short stacking energy: -265.590 Base-Backbone interact. energy: -1.922 local terms energy: -256.376826 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -73.499 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1030.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.941216 (E_RNA) where: Base-Base interactions energy: -594.522 where: short stacking energy: -237.979 Base-Backbone interact. energy: -2.745 local terms energy: -247.674387 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1036.685853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.685853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.285853 (E_RNA) where: Base-Base interactions energy: -587.866 where: short stacking energy: -237.272 Base-Backbone interact. energy: -0.446 local terms energy: -262.973984 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -982.093566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.093566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.293566 (E_RNA) where: Base-Base interactions energy: -548.418 where: short stacking energy: -220.328 Base-Backbone interact. energy: 0.906 local terms energy: -252.781500 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -954.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.215418 (E_RNA) where: Base-Base interactions energy: -538.898 where: short stacking energy: -212.853 Base-Backbone interact. energy: 1.254 local terms energy: -234.571945 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -900.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.507129 (E_RNA) where: Base-Base interactions energy: -506.088 where: short stacking energy: -199.842 Base-Backbone interact. energy: -0.655 local terms energy: -211.764378 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -889.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.727268 (E_RNA) where: Base-Base interactions energy: -492.722 where: short stacking energy: -198.530 Base-Backbone interact. energy: 1.370 local terms energy: -223.375091 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -174.600 (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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -872.623628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.423628 (E_RNA) where: Base-Base interactions energy: -483.861 where: short stacking energy: -182.390 Base-Backbone interact. energy: 0.421 local terms energy: -201.983554 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1165.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.793859 (E_RNA) where: Base-Base interactions energy: -679.451 where: short stacking energy: -285.386 Base-Backbone interact. energy: -0.725 local terms energy: -307.617520 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1141.961860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.961860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.761860 (E_RNA) where: Base-Base interactions energy: -637.539 where: short stacking energy: -262.831 Base-Backbone interact. energy: -0.774 local terms energy: -316.449205 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -85.831 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1078.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.441218 (E_RNA) where: Base-Base interactions energy: -629.752 where: short stacking energy: -261.445 Base-Backbone interact. energy: -0.611 local terms energy: -261.078535 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1025.853859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.853859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.453859 (E_RNA) where: Base-Base interactions energy: -588.939 where: short stacking energy: -237.470 Base-Backbone interact. energy: 0.393 local terms energy: -251.908026 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1026.000554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.000554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.200554 (E_RNA) where: Base-Base interactions energy: -576.623 where: short stacking energy: -239.816 Base-Backbone interact. energy: -0.655 local terms energy: -266.922351 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -965.161425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.161425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.761425 (E_RNA) where: Base-Base interactions energy: -533.847 where: short stacking energy: -223.326 Base-Backbone interact. energy: -1.499 local terms energy: -244.415812 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -981.259795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.259795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.459795 (E_RNA) where: Base-Base interactions energy: -545.862 where: short stacking energy: -223.551 Base-Backbone interact. energy: 2.266 local terms energy: -255.863959 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -934.061418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.061418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.461418 (E_RNA) where: Base-Base interactions energy: -509.173 where: short stacking energy: -191.779 Base-Backbone interact. energy: 1.943 local terms energy: -243.231959 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -885.493414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.493414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.093414 (E_RNA) where: Base-Base interactions energy: -516.189 where: short stacking energy: -192.234 Base-Backbone interact. energy: 3.883 local terms energy: -196.787232 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -880.855359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.855359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.055359 (E_RNA) where: Base-Base interactions energy: -489.675 where: short stacking energy: -192.086 Base-Backbone interact. energy: 2.890 local terms energy: -212.270507 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1163.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.807014 (E_RNA) where: Base-Base interactions energy: -675.177 where: short stacking energy: -272.346 Base-Backbone interact. energy: -0.653 local terms energy: -310.976305 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -68.493 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1138.495786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.495786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.295786 (E_RNA) where: Base-Base interactions energy: -662.605 where: short stacking energy: -270.500 Base-Backbone interact. energy: 2.889 local terms energy: -291.580166 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1087.104846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.104846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.904846 (E_RNA) where: Base-Base interactions energy: -609.541 where: short stacking energy: -252.596 Base-Backbone interact. energy: -1.055 local terms energy: -289.308276 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1035.474114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.474114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.274114 (E_RNA) where: Base-Base interactions energy: -590.227 where: short stacking energy: -246.700 Base-Backbone interact. energy: -1.086 local terms energy: -256.960327 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: -187.200 (S_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: 358 Temperature: 1.100000 Total energy: -1017.122234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.122234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.722234 (E_RNA) where: Base-Base interactions energy: -562.267 where: short stacking energy: -230.787 Base-Backbone interact. energy: -1.640 local terms energy: -267.815225 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: -185.400 (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: 358 Temperature: 1.150000 Total energy: -978.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.504388 (E_RNA) where: Base-Base interactions energy: -546.516 where: short stacking energy: -215.098 Base-Backbone interact. energy: 0.530 local terms energy: -245.518486 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -969.162025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.162025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.362025 (E_RNA) where: Base-Base interactions energy: -542.626 where: short stacking energy: -211.255 Base-Backbone interact. energy: 1.346 local terms energy: -246.082559 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -965.168895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.168895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.768895 (E_RNA) where: Base-Base interactions energy: -552.086 where: short stacking energy: -217.025 Base-Backbone interact. energy: -0.768 local terms energy: -226.914404 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -889.456935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.456935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.056935 (E_RNA) where: Base-Base interactions energy: -504.367 where: short stacking energy: -180.261 Base-Backbone interact. energy: 4.867 local terms energy: -213.557024 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -866.392101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.392101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.592101 (E_RNA) where: Base-Base interactions energy: -466.277 where: short stacking energy: -180.596 Base-Backbone interact. energy: -0.603 local terms energy: -217.712137 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1162.107165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.107165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.907165 (E_RNA) where: Base-Base interactions energy: -692.084 where: short stacking energy: -284.332 Base-Backbone interact. energy: -1.390 local terms energy: -290.432625 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1113.082798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.082798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.282798 (E_RNA) where: Base-Base interactions energy: -643.036 where: short stacking energy: -262.066 Base-Backbone interact. energy: -1.980 local terms energy: -286.266787 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -74.198 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1117.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.776082 (E_RNA) where: Base-Base interactions energy: -640.637 where: short stacking energy: -277.626 Base-Backbone interact. energy: -0.638 local terms energy: -289.501300 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -79.235 Dist. restrs. and SS energy: -187.200 (S_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: 359 Temperature: 1.050000 Total energy: -1063.144795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.144795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.944795 (E_RNA) where: Base-Base interactions energy: -599.546 where: short stacking energy: -237.178 Base-Backbone interact. energy: -2.569 local terms energy: -273.829786 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -994.003913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.003913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.603913 (E_RNA) where: Base-Base interactions energy: -558.339 where: short stacking energy: -226.982 Base-Backbone interact. energy: 0.294 local terms energy: -250.559057 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -975.516373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.516373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.916373 (E_RNA) where: Base-Base interactions energy: -531.397 where: short stacking energy: -222.963 Base-Backbone interact. energy: -0.492 local terms energy: -260.026943 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -962.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.855355 (E_RNA) where: Base-Base interactions energy: -538.023 where: short stacking energy: -214.213 Base-Backbone interact. energy: 0.841 local terms energy: -237.673002 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -945.893725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.893725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.693725 (E_RNA) where: Base-Base interactions energy: -528.647 where: short stacking energy: -215.018 Base-Backbone interact. energy: -1.970 local terms energy: -228.076582 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -891.967635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.967635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.367635 (E_RNA) where: Base-Base interactions energy: -488.512 where: short stacking energy: -180.816 Base-Backbone interact. energy: 0.286 local terms energy: -220.141747 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -876.952142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.952142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.352142 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -187.735 Base-Backbone interact. energy: -0.370 local terms energy: -222.138903 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1175.738123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.738123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.938123 (E_RNA) where: Base-Base interactions energy: -706.085 where: short stacking energy: -297.086 Base-Backbone interact. energy: 1.680 local terms energy: -298.533996 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1105.825484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.825484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.225484 (E_RNA) where: Base-Base interactions energy: -639.159 where: short stacking energy: -261.642 Base-Backbone interact. energy: -0.504 local terms energy: -282.562788 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -68.562 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1121.792726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.792726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.592726 (E_RNA) where: Base-Base interactions energy: -639.029 where: short stacking energy: -270.449 Base-Backbone interact. energy: -0.940 local terms energy: -294.623681 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1044.283124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.283124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.083124 (E_RNA) where: Base-Base interactions energy: -591.199 where: short stacking energy: -238.460 Base-Backbone interact. energy: 0.282 local terms energy: -266.165502 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -986.952104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.952104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.752104 (E_RNA) where: Base-Base interactions energy: -546.489 where: short stacking energy: -220.278 Base-Backbone interact. energy: -0.725 local terms energy: -252.538325 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -961.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.566336 (E_RNA) where: Base-Base interactions energy: -538.947 where: short stacking energy: -213.455 Base-Backbone interact. energy: -2.863 local terms energy: -235.756595 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -59.766 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -959.410211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.410211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.010211 (E_RNA) where: Base-Base interactions energy: -525.603 where: short stacking energy: -202.375 Base-Backbone interact. energy: -0.999 local terms energy: -247.408389 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -930.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.583335 (E_RNA) where: Base-Base interactions energy: -522.211 where: short stacking energy: -211.663 Base-Backbone interact. energy: 4.376 local terms energy: -227.748880 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -922.027728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.027728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.427728 (E_RNA) where: Base-Base interactions energy: -507.593 where: short stacking energy: -206.001 Base-Backbone interact. energy: -0.732 local terms energy: -239.103359 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: -174.600 (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: 360 Temperature: 1.350000 Total energy: -875.485323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.485323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.285323 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -188.065 Base-Backbone interact. energy: 0.962 local terms energy: -200.452890 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1166.466018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.466018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.466018 (E_RNA) where: Base-Base interactions energy: -689.501 where: short stacking energy: -291.454 Base-Backbone interact. energy: -1.285 local terms energy: -295.679945 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -83.768 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1114.611295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.611295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.411295 (E_RNA) where: Base-Base interactions energy: -631.589 where: short stacking energy: -282.996 Base-Backbone interact. energy: 4.019 local terms energy: -299.840774 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1075.868684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.868684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.468684 (E_RNA) where: Base-Base interactions energy: -604.667 where: short stacking energy: -251.801 Base-Backbone interact. energy: -0.339 local terms energy: -285.462749 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1068.120510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.720510 (E_RNA) where: Base-Base interactions energy: -615.035 where: short stacking energy: -260.114 Base-Backbone interact. energy: 1.542 local terms energy: -269.227485 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1002.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.818595 (E_RNA) where: Base-Base interactions energy: -552.589 where: short stacking energy: -238.980 Base-Backbone interact. energy: -3.460 local terms energy: -264.769923 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -971.929555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.529555 (E_RNA) where: Base-Base interactions energy: -524.190 where: short stacking energy: -204.022 Base-Backbone interact. energy: -0.299 local terms energy: -262.039978 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -930.623213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.623213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.223213 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -214.980 Base-Backbone interact. energy: -3.078 local terms energy: -221.934021 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -918.246893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.246893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.046893 (E_RNA) where: Base-Base interactions energy: -505.793 where: short stacking energy: -207.556 Base-Backbone interact. energy: 0.353 local terms energy: -225.605968 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -889.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.576692 (E_RNA) where: Base-Base interactions energy: -508.418 where: short stacking energy: -192.613 Base-Backbone interact. energy: 0.371 local terms energy: -196.530143 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -872.369280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.369280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.969280 (E_RNA) where: Base-Base interactions energy: -469.786 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.203 local terms energy: -225.980215 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1158.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.396444 (E_RNA) where: Base-Base interactions energy: -663.336 where: short stacking energy: -280.710 Base-Backbone interact. energy: -1.381 local terms energy: -311.679299 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -66.592 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1125.767274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.767274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.167274 (E_RNA) where: Base-Base interactions energy: -646.666 where: short stacking energy: -275.631 Base-Backbone interact. energy: -0.320 local terms energy: -295.181844 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -62.606 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -83.485 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1090.117559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.117559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.917559 (E_RNA) where: Base-Base interactions energy: -626.117 where: short stacking energy: -253.592 Base-Backbone interact. energy: -1.563 local terms energy: -275.238214 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1032.709750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.709750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.509750 (E_RNA) where: Base-Base interactions energy: -581.541 where: short stacking energy: -250.727 Base-Backbone interact. energy: 0.907 local terms energy: -264.875639 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -985.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.836354 (E_RNA) where: Base-Base interactions energy: -542.289 where: short stacking energy: -216.327 Base-Backbone interact. energy: -0.413 local terms energy: -257.135035 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: -185.400 (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: 362 Temperature: 1.150000 Total energy: -973.756774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.756774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.156774 (E_RNA) where: Base-Base interactions energy: -549.498 where: short stacking energy: -205.656 Base-Backbone interact. energy: -0.026 local terms energy: -240.632119 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -969.610155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.610155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.410155 (E_RNA) where: Base-Base interactions energy: -533.165 where: short stacking energy: -222.705 Base-Backbone interact. energy: -0.862 local terms energy: -248.383206 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -925.350298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.350298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.550298 (E_RNA) where: Base-Base interactions energy: -521.329 where: short stacking energy: -197.935 Base-Backbone interact. energy: 0.789 local terms energy: -223.009979 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -874.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.518554 (E_RNA) where: Base-Base interactions energy: -473.120 where: short stacking energy: -176.514 Base-Backbone interact. energy: 1.119 local terms energy: -220.517682 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -879.961355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.961355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.961355 (E_RNA) where: Base-Base interactions energy: -487.767 where: short stacking energy: -176.165 Base-Backbone interact. energy: 2.131 local terms energy: -214.325408 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1179.058196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.058196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.858196 (E_RNA) where: Base-Base interactions energy: -701.474 where: short stacking energy: -278.637 Base-Backbone interact. energy: 0.723 local terms energy: -300.106699 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1112.050518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.050518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.650518 (E_RNA) where: Base-Base interactions energy: -649.196 where: short stacking energy: -273.841 Base-Backbone interact. energy: -0.035 local terms energy: -277.419782 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1108.421218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.421218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.021218 (E_RNA) where: Base-Base interactions energy: -641.381 where: short stacking energy: -261.683 Base-Backbone interact. energy: 1.221 local terms energy: -282.861136 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -69.378 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1072.689187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.689187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.889187 (E_RNA) where: Base-Base interactions energy: -598.739 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.474 local terms energy: -291.676056 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1006.692444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.692444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.892444 (E_RNA) where: Base-Base interactions energy: -577.948 where: short stacking energy: -229.972 Base-Backbone interact. energy: -0.840 local terms energy: -246.104414 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1008.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.351109 (E_RNA) where: Base-Base interactions energy: -565.567 where: short stacking energy: -238.562 Base-Backbone interact. energy: 0.242 local terms energy: -256.025592 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -943.736315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.736315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.336315 (E_RNA) where: Base-Base interactions energy: -524.101 where: short stacking energy: -205.472 Base-Backbone interact. energy: 3.926 local terms energy: -238.161173 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -924.133669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.133669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.733669 (E_RNA) where: Base-Base interactions energy: -502.278 where: short stacking energy: -199.429 Base-Backbone interact. energy: -3.138 local terms energy: -233.318372 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -901.561619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.561619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.161619 (E_RNA) where: Base-Base interactions energy: -493.616 where: short stacking energy: -178.142 Base-Backbone interact. energy: -1.015 local terms energy: -221.530465 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: -185.400 (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: 363 Temperature: 1.350000 Total energy: -884.175877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.175877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.575877 (E_RNA) where: Base-Base interactions energy: -502.498 where: short stacking energy: -188.961 Base-Backbone interact. energy: 1.471 local terms energy: -199.548944 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1141.118825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.118825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.718825 (E_RNA) where: Base-Base interactions energy: -664.885 where: short stacking energy: -273.947 Base-Backbone interact. energy: -0.068 local terms energy: -290.766238 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1144.373567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.373567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.373567 (E_RNA) where: Base-Base interactions energy: -659.244 where: short stacking energy: -270.903 Base-Backbone interact. energy: -0.718 local terms energy: -304.411447 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1070.478942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.478942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.078942 (E_RNA) where: Base-Base interactions energy: -605.963 where: short stacking energy: -246.346 Base-Backbone interact. energy: -2.041 local terms energy: -277.075065 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1095.627341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.627341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.227341 (E_RNA) where: Base-Base interactions energy: -638.088 where: short stacking energy: -263.023 Base-Backbone interact. energy: 0.564 local terms energy: -272.703968 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -63.209 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -991.540730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.540730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.340730 (E_RNA) where: Base-Base interactions energy: -557.258 where: short stacking energy: -222.181 Base-Backbone interact. energy: -1.734 local terms energy: -245.348743 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -992.294899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.294899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.494899 (E_RNA) where: Base-Base interactions energy: -547.872 where: short stacking energy: -235.809 Base-Backbone interact. energy: 0.940 local terms energy: -263.563057 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -927.406331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.406331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.606331 (E_RNA) where: Base-Base interactions energy: -510.314 where: short stacking energy: -200.416 Base-Backbone interact. energy: -0.128 local terms energy: -235.163986 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -902.623294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.623294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.223294 (E_RNA) where: Base-Base interactions energy: -500.746 where: short stacking energy: -192.237 Base-Backbone interact. energy: 0.255 local terms energy: -216.731854 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -893.194918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.194918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.794918 (E_RNA) where: Base-Base interactions energy: -490.341 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.032 local terms energy: -217.421631 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -876.860301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.860301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.860301 (E_RNA) where: Base-Base interactions energy: -484.199 where: short stacking energy: -180.510 Base-Backbone interact. energy: 3.606 local terms energy: -216.266380 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1141.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.586025 (E_RNA) where: Base-Base interactions energy: -638.848 where: short stacking energy: -265.392 Base-Backbone interact. energy: -0.519 local terms energy: -317.219459 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1160.528489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.528489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.128489 (E_RNA) where: Base-Base interactions energy: -701.538 where: short stacking energy: -281.161 Base-Backbone interact. energy: -0.837 local terms energy: -281.753537 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -78.528 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1067.205540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.205540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.005540 (E_RNA) where: Base-Base interactions energy: -614.057 where: short stacking energy: -244.976 Base-Backbone interact. energy: -2.901 local terms energy: -263.047063 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: -187.200 (S_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: 365 Temperature: 1.050000 Total energy: -1071.100541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.100541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.900541 (E_RNA) where: Base-Base interactions energy: -613.872 where: short stacking energy: -251.971 Base-Backbone interact. energy: -0.137 local terms energy: -269.890818 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1002.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.538529 (E_RNA) where: Base-Base interactions energy: -561.228 where: short stacking energy: -227.961 Base-Backbone interact. energy: 1.580 local terms energy: -260.890829 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: -181.800 (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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -950.832874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.832874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.232874 (E_RNA) where: Base-Base interactions energy: -534.643 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.905 local terms energy: -231.684934 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -980.477863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.477863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.277863 (E_RNA) where: Base-Base interactions energy: -562.813 where: short stacking energy: -237.067 Base-Backbone interact. energy: -0.659 local terms energy: -238.805836 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -910.435820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.435820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.035820 (E_RNA) where: Base-Base interactions energy: -509.900 where: short stacking energy: -204.175 Base-Backbone interact. energy: 2.988 local terms energy: -218.123785 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -911.110932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.110932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.510932 (E_RNA) where: Base-Base interactions energy: -511.940 where: short stacking energy: -191.934 Base-Backbone interact. energy: -0.081 local terms energy: -215.489906 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -183.600 (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: 365 Temperature: 1.350000 Total energy: -893.767102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.767102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.167102 (E_RNA) where: Base-Base interactions energy: -490.482 where: short stacking energy: -193.197 Base-Backbone interact. energy: 1.302 local terms energy: -220.986497 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1141.680207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.680207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.280207 (E_RNA) where: Base-Base interactions energy: -656.592 where: short stacking energy: -288.909 Base-Backbone interact. energy: -0.719 local terms energy: -298.970122 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1118.599506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.599506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.199506 (E_RNA) where: Base-Base interactions energy: -637.434 where: short stacking energy: -264.065 Base-Backbone interact. energy: -1.207 local terms energy: -303.558658 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1114.934614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.934614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.134614 (E_RNA) where: Base-Base interactions energy: -648.708 where: short stacking energy: -265.898 Base-Backbone interact. energy: -0.743 local terms energy: -283.683018 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -65.731 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1060.798410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.798410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.398410 (E_RNA) where: Base-Base interactions energy: -599.354 where: short stacking energy: -247.224 Base-Backbone interact. energy: -1.948 local terms energy: -274.096261 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1019.580299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.580299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.180299 (E_RNA) where: Base-Base interactions energy: -577.670 where: short stacking energy: -239.227 Base-Backbone interact. energy: -0.664 local terms energy: -255.845817 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -70.150 Dist. restrs. and SS energy: -185.400 (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: 366 Temperature: 1.150000 Total energy: -953.270815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.270815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.670815 (E_RNA) where: Base-Base interactions energy: -527.109 where: short stacking energy: -220.504 Base-Backbone interact. energy: -0.027 local terms energy: -242.535000 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -935.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.571949 (E_RNA) where: Base-Base interactions energy: -509.566 where: short stacking energy: -193.698 Base-Backbone interact. energy: 0.384 local terms energy: -241.390328 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -948.842059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.842059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.842059 (E_RNA) where: Base-Base interactions energy: -533.702 where: short stacking energy: -221.626 Base-Backbone interact. energy: 0.118 local terms energy: -235.258346 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -932.226197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.226197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.026197 (E_RNA) where: Base-Base interactions energy: -509.623 where: short stacking energy: -206.953 Base-Backbone interact. energy: -1.507 local terms energy: -242.896311 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -856.295397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.295397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.095397 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -189.577 Base-Backbone interact. energy: 2.270 local terms energy: -200.515507 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1131.128105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.128105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.728105 (E_RNA) where: Base-Base interactions energy: -653.788 where: short stacking energy: -277.254 Base-Backbone interact. energy: -1.251 local terms energy: -290.689570 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1127.845261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.845261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.245261 (E_RNA) where: Base-Base interactions energy: -661.344 where: short stacking energy: -267.399 Base-Backbone interact. energy: 3.105 local terms energy: -286.006468 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -67.475 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1125.737876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.737876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.537876 (E_RNA) where: Base-Base interactions energy: -655.119 where: short stacking energy: -272.617 Base-Backbone interact. energy: -1.185 local terms energy: -291.233407 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -82.474 Dist. restrs. and SS energy: -178.200 (S_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: 367 Temperature: 1.050000 Total energy: -1048.806018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.806018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.406018 (E_RNA) where: Base-Base interactions energy: -585.867 where: short stacking energy: -250.210 Base-Backbone interact. energy: -0.032 local terms energy: -277.506978 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1040.948425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.948425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.748425 (E_RNA) where: Base-Base interactions energy: -592.393 where: short stacking energy: -237.107 Base-Backbone interact. energy: -1.117 local terms energy: -260.238972 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -967.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.966220 (E_RNA) where: Base-Base interactions energy: -540.791 where: short stacking energy: -218.608 Base-Backbone interact. energy: -1.598 local terms energy: -241.577780 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -951.518629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.518629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.918629 (E_RNA) where: Base-Base interactions energy: -534.422 where: short stacking energy: -220.859 Base-Backbone interact. energy: -2.466 local terms energy: -231.031000 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -941.102760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.102760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.702760 (E_RNA) where: Base-Base interactions energy: -541.543 where: short stacking energy: -219.372 Base-Backbone interact. energy: 3.652 local terms energy: -217.811500 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -911.995067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.995067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.795067 (E_RNA) where: Base-Base interactions energy: -493.065 where: short stacking energy: -202.680 Base-Backbone interact. energy: -2.322 local terms energy: -238.408204 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -886.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.558833 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -181.031 Base-Backbone interact. energy: -0.475 local terms energy: -230.518683 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1136.874499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.874499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.674499 (E_RNA) where: Base-Base interactions energy: -648.643 where: short stacking energy: -275.997 Base-Backbone interact. energy: 0.090 local terms energy: -301.122097 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -77.158 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1114.955073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.955073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.755073 (E_RNA) where: Base-Base interactions energy: -640.919 where: short stacking energy: -260.529 Base-Backbone interact. energy: 0.253 local terms energy: -287.089194 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -82.689 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1139.955883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.955883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.955883 (E_RNA) where: Base-Base interactions energy: -668.708 where: short stacking energy: -279.647 Base-Backbone interact. energy: 1.674 local terms energy: -292.922134 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1041.006024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.006024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.206024 (E_RNA) where: Base-Base interactions energy: -589.038 where: short stacking energy: -237.458 Base-Backbone interact. energy: -0.552 local terms energy: -269.616385 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1049.238774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.238774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.838774 (E_RNA) where: Base-Base interactions energy: -586.356 where: short stacking energy: -252.411 Base-Backbone interact. energy: 0.682 local terms energy: -278.165092 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -69.880 Dist. restrs. and SS energy: -185.400 (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: 368 Temperature: 1.150000 Total energy: -956.191491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.191491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.791491 (E_RNA) where: Base-Base interactions energy: -529.552 where: short stacking energy: -227.420 Base-Backbone interact. energy: 2.782 local terms energy: -244.020900 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -927.921681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.921681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521681 (E_RNA) where: Base-Base interactions energy: -504.569 where: short stacking energy: -201.203 Base-Backbone interact. energy: -0.310 local terms energy: -237.642509 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -906.693809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.693809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.293809 (E_RNA) where: Base-Base interactions energy: -511.362 where: short stacking energy: -209.894 Base-Backbone interact. energy: -1.312 local terms energy: -208.619167 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -925.102356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.102356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.302356 (E_RNA) where: Base-Base interactions energy: -526.511 where: short stacking energy: -203.674 Base-Backbone interact. energy: -1.464 local terms energy: -215.327056 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -897.181440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.181440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.381440 (E_RNA) where: Base-Base interactions energy: -510.937 where: short stacking energy: -203.817 Base-Backbone interact. energy: 1.793 local terms energy: -206.236998 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1122.472059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.472059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.672059 (E_RNA) where: Base-Base interactions energy: -638.874 where: short stacking energy: -269.372 Base-Backbone interact. energy: 0.626 local terms energy: -302.423741 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1151.936461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.936461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.536461 (E_RNA) where: Base-Base interactions energy: -671.376 where: short stacking energy: -273.146 Base-Backbone interact. energy: -0.030 local terms energy: -304.130341 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1097.976470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.976470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.576470 (E_RNA) where: Base-Base interactions energy: -638.560 where: short stacking energy: -260.507 Base-Backbone interact. energy: -1.617 local terms energy: -272.399467 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1070.732948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.732948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.332948 (E_RNA) where: Base-Base interactions energy: -598.847 where: short stacking energy: -246.103 Base-Backbone interact. energy: -1.861 local terms energy: -284.624665 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1028.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.787013 (E_RNA) where: Base-Base interactions energy: -585.691 where: short stacking energy: -234.947 Base-Backbone interact. energy: 0.744 local terms energy: -257.839161 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -961.764777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.764777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.364777 (E_RNA) where: Base-Base interactions energy: -537.201 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.895 local terms energy: -238.268659 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -938.530695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.530695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.930695 (E_RNA) where: Base-Base interactions energy: -513.359 where: short stacking energy: -203.301 Base-Backbone interact. energy: -0.127 local terms energy: -241.445020 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -933.329721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.329721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.929721 (E_RNA) where: Base-Base interactions energy: -517.427 where: short stacking energy: -198.845 Base-Backbone interact. energy: -0.447 local terms energy: -230.055697 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -903.286982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.286982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.086982 (E_RNA) where: Base-Base interactions energy: -503.805 where: short stacking energy: -193.644 Base-Backbone interact. energy: -1.936 local terms energy: -210.345618 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -865.536766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.536766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.536766 (E_RNA) where: Base-Base interactions energy: -485.487 where: short stacking energy: -182.970 Base-Backbone interact. energy: -0.746 local terms energy: -199.303096 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1172.242675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.242675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.242675 (E_RNA) where: Base-Base interactions energy: -678.557 where: short stacking energy: -286.365 Base-Backbone interact. energy: -1.434 local terms energy: -312.252094 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1127.564729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.564729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.164729 (E_RNA) where: Base-Base interactions energy: -632.347 where: short stacking energy: -285.380 Base-Backbone interact. energy: -0.342 local terms energy: -309.475883 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -63.038 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1082.794881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.794881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.594881 (E_RNA) where: Base-Base interactions energy: -628.701 where: short stacking energy: -254.898 Base-Backbone interact. energy: 1.428 local terms energy: -268.322263 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: -187.200 (S_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: 370 Temperature: 1.050000 Total energy: -1069.321673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.321673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.921673 (E_RNA) where: Base-Base interactions energy: -616.584 where: short stacking energy: -254.289 Base-Backbone interact. energy: -1.170 local terms energy: -266.168283 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1020.351138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.351138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.751138 (E_RNA) where: Base-Base interactions energy: -584.832 where: short stacking energy: -225.855 Base-Backbone interact. energy: -1.111 local terms energy: -250.808282 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -969.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.211281 (E_RNA) where: Base-Base interactions energy: -544.897 where: short stacking energy: -209.745 Base-Backbone interact. energy: 3.054 local terms energy: -245.367642 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -962.458170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.458170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.658170 (E_RNA) where: Base-Base interactions energy: -541.421 where: short stacking energy: -217.432 Base-Backbone interact. energy: -0.930 local terms energy: -238.307334 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -919.702016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.702016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.302016 (E_RNA) where: Base-Base interactions energy: -511.312 where: short stacking energy: -201.338 Base-Backbone interact. energy: 0.495 local terms energy: -223.484978 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -901.142854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.142854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.342854 (E_RNA) where: Base-Base interactions energy: -510.658 where: short stacking energy: -188.880 Base-Backbone interact. energy: -0.465 local terms energy: -208.219987 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -882.788052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.788052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.388052 (E_RNA) where: Base-Base interactions energy: -502.332 where: short stacking energy: -198.163 Base-Backbone interact. energy: -1.502 local terms energy: -193.553770 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1178.176539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.176539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.176539 (E_RNA) where: Base-Base interactions energy: -686.013 where: short stacking energy: -278.961 Base-Backbone interact. energy: -2.200 local terms energy: -309.963905 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1099.927682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.927682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.727682 (E_RNA) where: Base-Base interactions energy: -615.741 where: short stacking energy: -266.156 Base-Backbone interact. energy: 2.439 local terms energy: -299.425606 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -84.350 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1095.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.506375 (E_RNA) where: Base-Base interactions energy: -628.740 where: short stacking energy: -261.579 Base-Backbone interact. energy: -1.294 local terms energy: -285.472901 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1056.192545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.192545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.592545 (E_RNA) where: Base-Base interactions energy: -589.259 where: short stacking energy: -241.185 Base-Backbone interact. energy: 3.046 local terms energy: -286.379302 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -69.051 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1023.512286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.512286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.712286 (E_RNA) where: Base-Base interactions energy: -591.894 where: short stacking energy: -246.959 Base-Backbone interact. energy: -1.313 local terms energy: -248.505866 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -989.303677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.303677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.703677 (E_RNA) where: Base-Base interactions energy: -570.704 where: short stacking energy: -219.125 Base-Backbone interact. energy: 0.151 local terms energy: -235.150335 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -972.077000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.077000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.277000 (E_RNA) where: Base-Base interactions energy: -552.227 where: short stacking energy: -208.656 Base-Backbone interact. energy: 0.798 local terms energy: -238.848454 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -950.400846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.400846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.200846 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -200.063 Base-Backbone interact. energy: -0.552 local terms energy: -238.014686 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -926.855277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.855277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.255277 (E_RNA) where: Base-Base interactions energy: -518.387 where: short stacking energy: -199.751 Base-Backbone interact. energy: -1.633 local terms energy: -223.235047 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -865.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.923119 (E_RNA) where: Base-Base interactions energy: -479.681 where: short stacking energy: -185.642 Base-Backbone interact. energy: -0.980 local terms energy: -210.262240 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1170.491573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.491573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.691573 (E_RNA) where: Base-Base interactions energy: -693.035 where: short stacking energy: -282.386 Base-Backbone interact. energy: -0.506 local terms energy: -295.150226 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1113.329210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.329210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.129210 (E_RNA) where: Base-Base interactions energy: -632.700 where: short stacking energy: -263.178 Base-Backbone interact. energy: 0.092 local terms energy: -293.520879 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1075.896492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.896492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.496492 (E_RNA) where: Base-Base interactions energy: -611.142 where: short stacking energy: -253.679 Base-Backbone interact. energy: -0.427 local terms energy: -278.927371 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1085.109791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.109791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.909791 (E_RNA) where: Base-Base interactions energy: -637.375 where: short stacking energy: -269.015 Base-Backbone interact. energy: -0.432 local terms energy: -260.103161 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -79.742 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1020.445248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.445248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.245248 (E_RNA) where: Base-Base interactions energy: -576.884 where: short stacking energy: -238.910 Base-Backbone interact. energy: -1.515 local terms energy: -263.846219 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -65.538 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -995.477227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.477227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.077227 (E_RNA) where: Base-Base interactions energy: -559.974 where: short stacking energy: -200.626 Base-Backbone interact. energy: -0.476 local terms energy: -249.627246 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -936.376659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.376659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.976659 (E_RNA) where: Base-Base interactions energy: -525.974 where: short stacking energy: -200.938 Base-Backbone interact. energy: 3.587 local terms energy: -228.589948 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -903.563740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.563740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.163740 (E_RNA) where: Base-Base interactions energy: -511.393 where: short stacking energy: -183.158 Base-Backbone interact. energy: 3.113 local terms energy: -209.883782 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -884.422465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.422465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.822465 (E_RNA) where: Base-Base interactions energy: -509.496 where: short stacking energy: -191.055 Base-Backbone interact. energy: 0.275 local terms energy: -191.601559 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: -183.600 (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: 372 Temperature: 1.350000 Total energy: -888.755265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.755265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.755265 (E_RNA) where: Base-Base interactions energy: -502.753 where: short stacking energy: -214.236 Base-Backbone interact. energy: 0.071 local terms energy: -206.072965 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1171.307353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.307353 (E_RNA) where: Base-Base interactions energy: -685.954 where: short stacking energy: -286.442 Base-Backbone interact. energy: -1.783 local terms energy: -303.570620 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1111.942249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.942249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.742249 (E_RNA) where: Base-Base interactions energy: -624.798 where: short stacking energy: -274.196 Base-Backbone interact. energy: 0.849 local terms energy: -300.793102 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1083.656073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.656073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.056073 (E_RNA) where: Base-Base interactions energy: -620.920 where: short stacking energy: -247.381 Base-Backbone interact. energy: 0.575 local terms energy: -279.710514 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: -183.600 (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: 373 Temperature: 1.050000 Total energy: -1085.688053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.688053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.288053 (E_RNA) where: Base-Base interactions energy: -623.529 where: short stacking energy: -255.581 Base-Backbone interact. energy: -1.002 local terms energy: -275.757016 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -996.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.062814 (E_RNA) where: Base-Base interactions energy: -576.732 where: short stacking energy: -237.705 Base-Backbone interact. energy: 0.466 local terms energy: -239.796465 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -992.589458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.589458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.189458 (E_RNA) where: Base-Base interactions energy: -570.352 where: short stacking energy: -231.020 Base-Backbone interact. energy: 3.163 local terms energy: -240.000078 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -923.157885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.157885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.357885 (E_RNA) where: Base-Base interactions energy: -509.265 where: short stacking energy: -196.478 Base-Backbone interact. energy: -1.715 local terms energy: -230.377347 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -923.514834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.514834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.914834 (E_RNA) where: Base-Base interactions energy: -521.748 where: short stacking energy: -205.673 Base-Backbone interact. energy: -0.397 local terms energy: -217.769231 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -879.198080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.198080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.798080 (E_RNA) where: Base-Base interactions energy: -490.366 where: short stacking energy: -196.254 Base-Backbone interact. energy: 4.928 local terms energy: -208.360090 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -871.449038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.449038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.449038 (E_RNA) where: Base-Base interactions energy: -474.257 where: short stacking energy: -187.150 Base-Backbone interact. energy: 0.726 local terms energy: -217.917436 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1165.325309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.325309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.325309 (E_RNA) where: Base-Base interactions energy: -689.276 where: short stacking energy: -287.943 Base-Backbone interact. energy: -0.627 local terms energy: -295.422691 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1092.976758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.976758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.576758 (E_RNA) where: Base-Base interactions energy: -609.549 where: short stacking energy: -248.956 Base-Backbone interact. energy: -0.743 local terms energy: -297.284684 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -46.449 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1073.389216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.389216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.189216 (E_RNA) where: Base-Base interactions energy: -603.468 where: short stacking energy: -258.633 Base-Backbone interact. energy: -2.627 local terms energy: -280.094711 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -72.686 Dist. restrs. and SS energy: -187.200 (S_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: -1085.449403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.649403 (E_RNA) where: Base-Base interactions energy: -624.601 where: short stacking energy: -256.511 Base-Backbone interact. energy: -0.175 local terms energy: -278.873116 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1023.085319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.085319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.485319 (E_RNA) where: Base-Base interactions energy: -570.511 where: short stacking energy: -230.962 Base-Backbone interact. energy: -0.418 local terms energy: -268.556219 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -978.228411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.228411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.028411 (E_RNA) where: Base-Base interactions energy: -543.500 where: short stacking energy: -212.776 Base-Backbone interact. energy: 2.273 local terms energy: -249.800640 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -69.793 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -920.813496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.813496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.813496 (E_RNA) where: Base-Base interactions energy: -509.527 where: short stacking energy: -199.896 Base-Backbone interact. energy: -1.750 local terms energy: -229.536055 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -904.441615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.441615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.041615 (E_RNA) where: Base-Base interactions energy: -510.758 where: short stacking energy: -195.490 Base-Backbone interact. energy: -0.240 local terms energy: -217.042913 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -898.413195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.413195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.013195 (E_RNA) where: Base-Base interactions energy: -508.980 where: short stacking energy: -198.287 Base-Backbone interact. energy: -0.521 local terms energy: -212.512824 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -882.967128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.967128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.567128 (E_RNA) where: Base-Base interactions energy: -475.356 where: short stacking energy: -191.951 Base-Backbone interact. energy: -0.920 local terms energy: -230.291041 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1167.923063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.923063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.923063 (E_RNA) where: Base-Base interactions energy: -687.589 where: short stacking energy: -293.128 Base-Backbone interact. energy: 1.388 local terms energy: -301.721342 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1106.273294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.273294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.473294 (E_RNA) where: Base-Base interactions energy: -639.211 where: short stacking energy: -274.815 Base-Backbone interact. energy: 1.041 local terms energy: -286.302617 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1068.737125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.737125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.537125 (E_RNA) where: Base-Base interactions energy: -605.686 where: short stacking energy: -251.851 Base-Backbone interact. energy: -0.683 local terms energy: -275.168017 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -187.200 (S_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: -1072.304055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.304055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.704055 (E_RNA) where: Base-Base interactions energy: -619.797 where: short stacking energy: -262.690 Base-Backbone interact. energy: 2.544 local terms energy: -271.451521 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -60.415 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1014.900341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.900341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.500341 (E_RNA) where: Base-Base interactions energy: -580.340 where: short stacking energy: -232.426 Base-Backbone interact. energy: 1.112 local terms energy: -250.273010 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -995.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.414470 (E_RNA) where: Base-Base interactions energy: -543.630 where: short stacking energy: -226.228 Base-Backbone interact. energy: 1.171 local terms energy: -268.956074 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -948.602811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.602811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.802811 (E_RNA) where: Base-Base interactions energy: -519.163 where: short stacking energy: -203.523 Base-Backbone interact. energy: 1.870 local terms energy: -249.509235 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -931.520068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.520068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.120068 (E_RNA) where: Base-Base interactions energy: -515.318 where: short stacking energy: -212.546 Base-Backbone interact. energy: -1.378 local terms energy: -229.423631 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: -185.400 (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: 375 Temperature: 1.300000 Total energy: -902.981043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.981043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.581043 (E_RNA) where: Base-Base interactions energy: -498.605 where: short stacking energy: -182.412 Base-Backbone interact. energy: -1.322 local terms energy: -217.654218 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -834.184917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.184917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.184917 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.541 local terms energy: -191.860260 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1163.351080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.351080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.351080 (E_RNA) where: Base-Base interactions energy: -673.579 where: short stacking energy: -255.678 Base-Backbone interact. energy: -0.366 local terms energy: -309.406317 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1121.724238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.724238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.124238 (E_RNA) where: Base-Base interactions energy: -634.162 where: short stacking energy: -278.261 Base-Backbone interact. energy: -0.860 local terms energy: -303.102274 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -81.372 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1084.712716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.712716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.312716 (E_RNA) where: Base-Base interactions energy: -616.608 where: short stacking energy: -256.471 Base-Backbone interact. energy: 0.955 local terms energy: -283.659227 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1075.346948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.346948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.146948 (E_RNA) where: Base-Base interactions energy: -631.447 where: short stacking energy: -251.924 Base-Backbone interact. energy: -1.173 local terms energy: -255.526472 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -999.608073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.608073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.408073 (E_RNA) where: Base-Base interactions energy: -544.664 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.058 local terms energy: -267.686116 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -66.275 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -979.281683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.281683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.681683 (E_RNA) where: Base-Base interactions energy: -555.184 where: short stacking energy: -225.072 Base-Backbone interact. energy: 2.776 local terms energy: -243.274269 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -948.920726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.920726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.520726 (E_RNA) where: Base-Base interactions energy: -531.930 where: short stacking energy: -218.460 Base-Backbone interact. energy: 3.586 local terms energy: -235.176775 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -935.757316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.757316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.357316 (E_RNA) where: Base-Base interactions energy: -526.219 where: short stacking energy: -215.807 Base-Backbone interact. energy: 0.353 local terms energy: -224.491812 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: -185.400 (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: 376 Temperature: 1.300000 Total energy: -905.021927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.021927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.021927 (E_RNA) where: Base-Base interactions energy: -520.859 where: short stacking energy: -199.068 Base-Backbone interact. energy: 1.038 local terms energy: -205.200701 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -880.082862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.082862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.882862 (E_RNA) where: Base-Base interactions energy: -476.597 where: short stacking energy: -184.190 Base-Backbone interact. energy: -1.019 local terms energy: -224.267552 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1162.413897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.413897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.213897 (E_RNA) where: Base-Base interactions energy: -674.189 where: short stacking energy: -281.016 Base-Backbone interact. energy: -0.048 local terms energy: -309.977214 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1120.933141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.933141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.333141 (E_RNA) where: Base-Base interactions energy: -649.997 where: short stacking energy: -273.261 Base-Backbone interact. energy: 0.552 local terms energy: -287.888316 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1059.861230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.861230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.261230 (E_RNA) where: Base-Base interactions energy: -605.596 where: short stacking energy: -252.259 Base-Backbone interact. energy: -0.147 local terms energy: -270.518230 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: -183.600 (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: 377 Temperature: 1.050000 Total energy: -1093.389670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.389670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.589670 (E_RNA) where: Base-Base interactions energy: -634.770 where: short stacking energy: -256.681 Base-Backbone interact. energy: -0.540 local terms energy: -276.279482 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1007.585640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.585640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.185640 (E_RNA) where: Base-Base interactions energy: -557.749 where: short stacking energy: -235.948 Base-Backbone interact. energy: 1.138 local terms energy: -265.575383 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -969.167323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.167323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.367323 (E_RNA) where: Base-Base interactions energy: -535.845 where: short stacking energy: -217.971 Base-Backbone interact. energy: 1.164 local terms energy: -252.686034 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -972.392413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.392413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.792413 (E_RNA) where: Base-Base interactions energy: -529.460 where: short stacking energy: -220.830 Base-Backbone interact. energy: -1.300 local terms energy: -258.032277 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -60.575 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -919.046722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.046722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.246722 (E_RNA) where: Base-Base interactions energy: -504.745 where: short stacking energy: -189.627 Base-Backbone interact. energy: -0.471 local terms energy: -232.031125 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -903.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.077339 (E_RNA) where: Base-Base interactions energy: -515.152 where: short stacking energy: -211.400 Base-Backbone interact. energy: 1.376 local terms energy: -209.301252 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -899.830951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.830951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.830951 (E_RNA) where: Base-Base interactions energy: -491.962 where: short stacking energy: -187.428 Base-Backbone interact. energy: 5.251 local terms energy: -233.119576 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1157.647031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.647031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.447031 (E_RNA) where: Base-Base interactions energy: -690.004 where: short stacking energy: -294.140 Base-Backbone interact. energy: 3.232 local terms energy: -292.674960 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1144.535843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.535843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.335843 (E_RNA) where: Base-Base interactions energy: -651.604 where: short stacking energy: -260.347 Base-Backbone interact. energy: -2.483 local terms energy: -303.249736 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1116.273345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.273345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.473345 (E_RNA) where: Base-Base interactions energy: -656.858 where: short stacking energy: -271.960 Base-Backbone interact. energy: -1.768 local terms energy: -275.847083 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1059.384307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.384307 (E_RNA) where: Base-Base interactions energy: -596.682 where: short stacking energy: -248.371 Base-Backbone interact. energy: -1.087 local terms energy: -281.615380 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1024.638784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.638784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.238784 (E_RNA) where: Base-Base interactions energy: -578.539 where: short stacking energy: -247.556 Base-Backbone interact. energy: 0.047 local terms energy: -260.746959 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -970.270167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.270167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.470167 (E_RNA) where: Base-Base interactions energy: -551.152 where: short stacking energy: -201.472 Base-Backbone interact. energy: -0.724 local terms energy: -236.594123 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -917.857828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.857828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.057828 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -197.243 Base-Backbone interact. energy: 0.943 local terms energy: -243.024539 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -909.383041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.383041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.183041 (E_RNA) where: Base-Base interactions energy: -505.507 where: short stacking energy: -197.350 Base-Backbone interact. energy: 3.048 local terms energy: -219.724460 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -888.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.230548 (E_RNA) where: Base-Base interactions energy: -486.152 where: short stacking energy: -192.764 Base-Backbone interact. energy: 0.898 local terms energy: -220.976823 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -850.909800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.909800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.109800 (E_RNA) where: Base-Base interactions energy: -490.633 where: short stacking energy: -194.641 Base-Backbone interact. energy: 7.740 local terms energy: -186.216619 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1155.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.601764 (E_RNA) where: Base-Base interactions energy: -682.849 where: short stacking energy: -286.338 Base-Backbone interact. energy: -0.886 local terms energy: -293.867382 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1134.495798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.495798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.895798 (E_RNA) where: Base-Base interactions energy: -648.588 where: short stacking energy: -262.307 Base-Backbone interact. energy: 0.959 local terms energy: -303.266423 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -79.737 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1107.180790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.180790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.780790 (E_RNA) where: Base-Base interactions energy: -647.820 where: short stacking energy: -259.463 Base-Backbone interact. energy: -1.249 local terms energy: -272.712706 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1029.385225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.385225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.585225 (E_RNA) where: Base-Base interactions energy: -586.733 where: short stacking energy: -244.903 Base-Backbone interact. energy: -0.304 local terms energy: -260.548266 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1046.282920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.282920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.882920 (E_RNA) where: Base-Base interactions energy: -589.640 where: short stacking energy: -244.558 Base-Backbone interact. energy: -0.809 local terms energy: -270.433854 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -185.400 (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: 379 Temperature: 1.150000 Total energy: -948.189182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.189182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.989182 (E_RNA) where: Base-Base interactions energy: -505.772 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.340 local terms energy: -254.877233 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -954.678393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.678393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.678393 (E_RNA) where: Base-Base interactions energy: -550.675 where: short stacking energy: -220.593 Base-Backbone interact. energy: -0.355 local terms energy: -223.647671 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -892.557425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.557425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.557425 (E_RNA) where: Base-Base interactions energy: -489.826 where: short stacking energy: -184.235 Base-Backbone interact. energy: 4.248 local terms energy: -226.979147 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -897.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.046749 (E_RNA) where: Base-Base interactions energy: -509.894 where: short stacking energy: -200.719 Base-Backbone interact. energy: -2.110 local terms energy: -202.042792 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: -183.600 (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: 379 Temperature: 1.350000 Total energy: -853.621706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.621706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.621706 (E_RNA) where: Base-Base interactions energy: -480.399 where: short stacking energy: -188.272 Base-Backbone interact. energy: 1.956 local terms energy: -195.179392 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1164.285902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.285902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.885902 (E_RNA) where: Base-Base interactions energy: -678.867 where: short stacking energy: -269.742 Base-Backbone interact. energy: -0.608 local terms energy: -299.410748 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1137.118746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.118746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.318746 (E_RNA) where: Base-Base interactions energy: -679.343 where: short stacking energy: -279.108 Base-Backbone interact. energy: 1.737 local terms energy: -277.712685 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1124.660134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.660134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.060134 (E_RNA) where: Base-Base interactions energy: -645.854 where: short stacking energy: -269.611 Base-Backbone interact. energy: 1.021 local terms energy: -296.227461 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -75.853 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1022.838053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.838053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.438053 (E_RNA) where: Base-Base interactions energy: -591.622 where: short stacking energy: -246.367 Base-Backbone interact. energy: 0.658 local terms energy: -246.474362 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1043.329253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.329253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.929253 (E_RNA) where: Base-Base interactions energy: -584.489 where: short stacking energy: -236.315 Base-Backbone interact. energy: -1.374 local terms energy: -272.066742 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: -185.400 (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: 380 Temperature: 1.150000 Total energy: -986.351874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.351874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.951874 (E_RNA) where: Base-Base interactions energy: -544.810 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.545 local terms energy: -255.596231 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -938.561914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.561914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.761914 (E_RNA) where: Base-Base interactions energy: -524.515 where: short stacking energy: -215.536 Base-Backbone interact. energy: 0.094 local terms energy: -232.340782 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -919.690139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.690139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.890139 (E_RNA) where: Base-Base interactions energy: -489.022 where: short stacking energy: -192.580 Base-Backbone interact. energy: -0.974 local terms energy: -247.894437 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -898.592960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.592960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.792960 (E_RNA) where: Base-Base interactions energy: -500.190 where: short stacking energy: -170.919 Base-Backbone interact. energy: 0.696 local terms energy: -217.299450 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -846.983654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.983654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.983654 (E_RNA) where: Base-Base interactions energy: -453.635 where: short stacking energy: -154.256 Base-Backbone interact. energy: -1.714 local terms energy: -211.634517 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1143.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.333796 (E_RNA) where: Base-Base interactions energy: -665.129 where: short stacking energy: -263.667 Base-Backbone interact. energy: -0.491 local terms energy: -290.713638 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -187.200 (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: 381 Temperature: 0.950000 Total energy: -1134.489125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.489125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.689125 (E_RNA) where: Base-Base interactions energy: -682.321 where: short stacking energy: -271.719 Base-Backbone interact. energy: -0.967 local terms energy: -269.401181 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1127.483882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.483882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.883882 (E_RNA) where: Base-Base interactions energy: -661.121 where: short stacking energy: -289.121 Base-Backbone interact. energy: 0.559 local terms energy: -283.321973 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1058.812492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.812492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.412492 (E_RNA) where: Base-Base interactions energy: -596.369 where: short stacking energy: -272.314 Base-Backbone interact. energy: -0.354 local terms energy: -276.689626 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1009.111202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.111202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.511202 (E_RNA) where: Base-Base interactions energy: -541.343 where: short stacking energy: -216.383 Base-Backbone interact. energy: 1.125 local terms energy: -285.293389 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -958.616573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.616573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.416573 (E_RNA) where: Base-Base interactions energy: -540.502 where: short stacking energy: -216.268 Base-Backbone interact. energy: -0.518 local terms energy: -230.396131 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -920.759562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.159562 (E_RNA) where: Base-Base interactions energy: -507.472 where: short stacking energy: -205.432 Base-Backbone interact. energy: 3.801 local terms energy: -233.487986 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -937.566136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.566136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.366136 (E_RNA) where: Base-Base interactions energy: -535.440 where: short stacking energy: -207.178 Base-Backbone interact. energy: -1.876 local terms energy: -222.050531 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -903.685845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.685845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.285845 (E_RNA) where: Base-Base interactions energy: -499.026 where: short stacking energy: -189.929 Base-Backbone interact. energy: -0.131 local terms energy: -219.128003 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -838.888902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.888902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.288902 (E_RNA) where: Base-Base interactions energy: -448.099 where: short stacking energy: -170.847 Base-Backbone interact. energy: -1.023 local terms energy: -215.167335 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1161.161509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.161509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.161509 (E_RNA) where: Base-Base interactions energy: -680.290 where: short stacking energy: -282.925 Base-Backbone interact. energy: -0.169 local terms energy: -300.702717 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1123.770696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.770696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.170696 (E_RNA) where: Base-Base interactions energy: -657.034 where: short stacking energy: -272.777 Base-Backbone interact. energy: -0.704 local terms energy: -282.433351 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -72.179 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1144.079686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.079686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.479686 (E_RNA) where: Base-Base interactions energy: -662.676 where: short stacking energy: -276.158 Base-Backbone interact. energy: 0.218 local terms energy: -298.021772 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1049.609388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.609388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.009388 (E_RNA) where: Base-Base interactions energy: -596.715 where: short stacking energy: -264.244 Base-Backbone interact. energy: -0.335 local terms energy: -268.960151 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1010.379888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.379888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.979888 (E_RNA) where: Base-Base interactions energy: -568.747 where: short stacking energy: -227.327 Base-Backbone interact. energy: -1.131 local terms energy: -255.101843 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -953.434157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.434157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.834157 (E_RNA) where: Base-Base interactions energy: -543.365 where: short stacking energy: -217.575 Base-Backbone interact. energy: 2.923 local terms energy: -229.392591 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -956.901742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.901742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.901742 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -213.297 Base-Backbone interact. energy: 1.094 local terms energy: -243.100412 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -903.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.073470 (E_RNA) where: Base-Base interactions energy: -512.049 where: short stacking energy: -195.655 Base-Backbone interact. energy: -3.578 local terms energy: -204.446433 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -896.068053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.068053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.468053 (E_RNA) where: Base-Base interactions energy: -500.542 where: short stacking energy: -205.012 Base-Backbone interact. energy: 1.242 local terms energy: -213.168353 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: -183.600 (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: 382 Temperature: 1.350000 Total energy: -867.431593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.431593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.831593 (E_RNA) where: Base-Base interactions energy: -471.927 where: short stacking energy: -177.060 Base-Backbone interact. energy: 1.264 local terms energy: -222.169131 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1167.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.904096 (E_RNA) where: Base-Base interactions energy: -687.798 where: short stacking energy: -282.872 Base-Backbone interact. energy: -0.941 local terms energy: -300.165015 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -64.515 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1137.757002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.757002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.357002 (E_RNA) where: Base-Base interactions energy: -657.007 where: short stacking energy: -273.756 Base-Backbone interact. energy: -1.301 local terms energy: -294.048458 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -61.150 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -185.400 (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: 383 Temperature: 1.000000 Total energy: -1100.961270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.961270 (E_RNA) where: Base-Base interactions energy: -634.011 where: short stacking energy: -280.678 Base-Backbone interact. energy: -0.109 local terms energy: -286.840857 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -82.271 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1032.633491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.633491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.033491 (E_RNA) where: Base-Base interactions energy: -582.778 where: short stacking energy: -233.082 Base-Backbone interact. energy: -2.173 local terms energy: -264.082079 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1004.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.413476 (E_RNA) where: Base-Base interactions energy: -574.740 where: short stacking energy: -241.810 Base-Backbone interact. energy: -0.047 local terms energy: -247.626488 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -998.294534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.294534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.894534 (E_RNA) where: Base-Base interactions energy: -563.552 where: short stacking energy: -224.512 Base-Backbone interact. energy: -0.261 local terms energy: -249.081720 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -961.177430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.177430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.577430 (E_RNA) where: Base-Base interactions energy: -533.322 where: short stacking energy: -208.767 Base-Backbone interact. energy: -1.467 local terms energy: -242.787490 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -923.715559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.715559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.715559 (E_RNA) where: Base-Base interactions energy: -514.470 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.476 local terms energy: -228.769937 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -867.501102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.501102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.301102 (E_RNA) where: Base-Base interactions energy: -494.723 where: short stacking energy: -188.875 Base-Backbone interact. energy: 4.505 local terms energy: -199.083601 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -836.245852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.245852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.645852 (E_RNA) where: Base-Base interactions energy: -466.925 where: short stacking energy: -165.755 Base-Backbone interact. energy: 0.271 local terms energy: -194.991593 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1170.550537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.550537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.150537 (E_RNA) where: Base-Base interactions energy: -685.808 where: short stacking energy: -281.791 Base-Backbone interact. energy: 0.481 local terms energy: -308.823915 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1131.756016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.756016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.556016 (E_RNA) where: Base-Base interactions energy: -645.863 where: short stacking energy: -260.670 Base-Backbone interact. energy: 1.415 local terms energy: -300.108677 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: -187.200 (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: 384 Temperature: 1.000000 Total energy: -1122.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.871960 (E_RNA) where: Base-Base interactions energy: -640.915 where: short stacking energy: -272.996 Base-Backbone interact. energy: -0.647 local terms energy: -297.310227 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -82.417 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1043.498088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.498088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.898088 (E_RNA) where: Base-Base interactions energy: -580.190 where: short stacking energy: -247.597 Base-Backbone interact. energy: 1.638 local terms energy: -281.345763 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1009.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.914259 (E_RNA) where: Base-Base interactions energy: -574.408 where: short stacking energy: -225.764 Base-Backbone interact. energy: 0.896 local terms energy: -256.402288 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -969.137965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.137965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.937965 (E_RNA) where: Base-Base interactions energy: -531.030 where: short stacking energy: -214.429 Base-Backbone interact. energy: -0.820 local terms energy: -259.088408 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -944.087343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.087343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.087343 (E_RNA) where: Base-Base interactions energy: -530.605 where: short stacking energy: -198.853 Base-Backbone interact. energy: 3.348 local terms energy: -236.829638 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -922.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.524010 (E_RNA) where: Base-Base interactions energy: -514.333 where: short stacking energy: -207.213 Base-Backbone interact. energy: -1.756 local terms energy: -224.434417 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -889.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.441066 (E_RNA) where: Base-Base interactions energy: -497.973 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.039 local terms energy: -213.429221 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -862.694901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.694901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.894901 (E_RNA) where: Base-Base interactions energy: -482.606 where: short stacking energy: -184.002 Base-Backbone interact. energy: 1.458 local terms energy: -199.746521 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1159.526815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.526815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.526815 (E_RNA) where: Base-Base interactions energy: -685.196 where: short stacking energy: -278.068 Base-Backbone interact. energy: -1.740 local terms energy: -292.591403 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -59.377 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1132.818240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.818240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.218240 (E_RNA) where: Base-Base interactions energy: -655.657 where: short stacking energy: -275.281 Base-Backbone interact. energy: -0.296 local terms energy: -293.264960 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -81.255 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1075.155337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.955337 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -265.250 Base-Backbone interact. energy: -0.517 local terms energy: -261.346225 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: -187.200 (S_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: 385 Temperature: 1.050000 Total energy: -1039.731655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.731655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.331655 (E_RNA) where: Base-Base interactions energy: -577.862 where: short stacking energy: -241.901 Base-Backbone interact. energy: 0.176 local terms energy: -276.645515 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -980.334511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.334511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.934511 (E_RNA) where: Base-Base interactions energy: -533.667 where: short stacking energy: -205.712 Base-Backbone interact. energy: -1.882 local terms energy: -259.385203 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: -185.400 (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: 385 Temperature: 1.150000 Total energy: -960.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.195799 (E_RNA) where: Base-Base interactions energy: -543.402 where: short stacking energy: -206.094 Base-Backbone interact. energy: 3.458 local terms energy: -242.252617 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -969.611562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.611562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.611562 (E_RNA) where: Base-Base interactions energy: -551.143 where: short stacking energy: -230.718 Base-Backbone interact. energy: -0.273 local terms energy: -238.196140 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -910.668928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.668928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.268928 (E_RNA) where: Base-Base interactions energy: -511.415 where: short stacking energy: -194.388 Base-Backbone interact. energy: -2.088 local terms energy: -211.766495 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -854.525194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.525194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.125194 (E_RNA) where: Base-Base interactions energy: -478.482 where: short stacking energy: -184.605 Base-Backbone interact. energy: 0.661 local terms energy: -191.303563 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -870.132990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.132990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.532990 (E_RNA) where: Base-Base interactions energy: -471.412 where: short stacking energy: -180.936 Base-Backbone interact. energy: 3.118 local terms energy: -218.239090 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1156.494068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.494068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.894068 (E_RNA) where: Base-Base interactions energy: -682.139 where: short stacking energy: -267.859 Base-Backbone interact. energy: -1.081 local terms energy: -289.673851 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1144.473100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.473100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.273100 (E_RNA) where: Base-Base interactions energy: -678.330 where: short stacking energy: -277.004 Base-Backbone interact. energy: 0.008 local terms energy: -287.951780 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: -178.200 (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: 386 Temperature: 1.000000 Total energy: -1084.747409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.547409 (E_RNA) where: Base-Base interactions energy: -613.287 where: short stacking energy: -261.320 Base-Backbone interact. energy: -0.594 local terms energy: -283.666683 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: -187.200 (S_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: 386 Temperature: 1.050000 Total energy: -1064.062871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.062871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.862871 (E_RNA) where: Base-Base interactions energy: -585.014 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.629 local terms energy: -291.220524 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -960.033480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.033480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.433480 (E_RNA) where: Base-Base interactions energy: -529.371 where: short stacking energy: -202.378 Base-Backbone interact. energy: 2.559 local terms energy: -249.621536 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -963.903954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.903954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.903954 (E_RNA) where: Base-Base interactions energy: -538.279 where: short stacking energy: -209.077 Base-Backbone interact. energy: 0.716 local terms energy: -246.341859 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -60.597 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -978.878609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.878609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.678609 (E_RNA) where: Base-Base interactions energy: -564.044 where: short stacking energy: -227.485 Base-Backbone interact. energy: -0.522 local terms energy: -227.113165 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -923.991006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.991006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.391006 (E_RNA) where: Base-Base interactions energy: -518.591 where: short stacking energy: -196.666 Base-Backbone interact. energy: -1.203 local terms energy: -220.596562 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -887.438108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.038108 (E_RNA) where: Base-Base interactions energy: -480.141 where: short stacking energy: -183.667 Base-Backbone interact. energy: -1.429 local terms energy: -220.468150 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -185.400 (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: 386 Temperature: 1.350000 Total energy: -865.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.691056 (E_RNA) where: Base-Base interactions energy: -476.212 where: short stacking energy: -176.483 Base-Backbone interact. energy: -1.547 local terms energy: -209.931885 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1146.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.363860 (E_RNA) where: Base-Base interactions energy: -678.192 where: short stacking energy: -271.508 Base-Backbone interact. energy: 0.894 local terms energy: -284.066364 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1158.520006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.520006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.120006 (E_RNA) where: Base-Base interactions energy: -673.650 where: short stacking energy: -277.914 Base-Backbone interact. energy: -0.283 local terms energy: -308.186807 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -61.260 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: -176.400 (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: 387 Temperature: 1.000000 Total energy: -1082.453782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.453782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.853782 (E_RNA) where: Base-Base interactions energy: -630.501 where: short stacking energy: -250.409 Base-Backbone interact. energy: -0.474 local terms energy: -267.879457 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1037.952210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.952210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.552210 (E_RNA) where: Base-Base interactions energy: -583.108 where: short stacking energy: -238.679 Base-Backbone interact. energy: -0.074 local terms energy: -269.369883 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -994.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.376395 (E_RNA) where: Base-Base interactions energy: -562.332 where: short stacking energy: -233.789 Base-Backbone interact. energy: -0.790 local terms energy: -246.254118 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -963.113099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.113099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.713099 (E_RNA) where: Base-Base interactions energy: -547.166 where: short stacking energy: -224.644 Base-Backbone interact. energy: 1.349 local terms energy: -231.895761 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -923.933419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.933419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.733419 (E_RNA) where: Base-Base interactions energy: -513.886 where: short stacking energy: -190.829 Base-Backbone interact. energy: 2.489 local terms energy: -225.335556 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -943.532007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.532007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.132007 (E_RNA) where: Base-Base interactions energy: -534.976 where: short stacking energy: -209.198 Base-Backbone interact. energy: 0.164 local terms energy: -223.320135 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -830.854827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.654827 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -150.987 Base-Backbone interact. energy: -1.546 local terms energy: -217.845002 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -908.353009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.353009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.753009 (E_RNA) where: Base-Base interactions energy: -487.115 where: short stacking energy: -181.095 Base-Backbone interact. energy: 1.212 local terms energy: -238.850174 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1166.363197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.363197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.563197 (E_RNA) where: Base-Base interactions energy: -696.972 where: short stacking energy: -280.952 Base-Backbone interact. energy: 0.068 local terms energy: -287.658975 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1152.104675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.104675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.704675 (E_RNA) where: Base-Base interactions energy: -671.152 where: short stacking energy: -281.133 Base-Backbone interact. energy: -0.412 local terms energy: -295.140802 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -83.188 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1060.064532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.064532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.864532 (E_RNA) where: Base-Base interactions energy: -590.234 where: short stacking energy: -248.091 Base-Backbone interact. energy: -0.525 local terms energy: -282.105354 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: -187.200 (S_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: 388 Temperature: 1.050000 Total energy: -1076.893546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.893546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.493546 (E_RNA) where: Base-Base interactions energy: -612.289 where: short stacking energy: -273.762 Base-Backbone interact. energy: -0.119 local terms energy: -279.085286 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1021.721220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.721220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.121220 (E_RNA) where: Base-Base interactions energy: -602.222 where: short stacking energy: -240.039 Base-Backbone interact. energy: 0.418 local terms energy: -236.316710 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -972.543543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.543543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.343543 (E_RNA) where: Base-Base interactions energy: -543.432 where: short stacking energy: -220.216 Base-Backbone interact. energy: 2.182 local terms energy: -244.093765 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -948.409176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.409176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.209176 (E_RNA) where: Base-Base interactions energy: -520.798 where: short stacking energy: -210.007 Base-Backbone interact. energy: -0.746 local terms energy: -239.664651 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -912.432296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.432296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.632296 (E_RNA) where: Base-Base interactions energy: -505.864 where: short stacking energy: -194.614 Base-Backbone interact. energy: -0.936 local terms energy: -223.832385 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -891.388435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.388435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.788435 (E_RNA) where: Base-Base interactions energy: -487.699 where: short stacking energy: -189.445 Base-Backbone interact. energy: 0.018 local terms energy: -220.108101 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -889.443841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.443841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.843841 (E_RNA) where: Base-Base interactions energy: -500.958 where: short stacking energy: -189.271 Base-Backbone interact. energy: -0.992 local terms energy: -203.893060 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1181.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.291617 (E_RNA) where: Base-Base interactions energy: -705.914 where: short stacking energy: -267.951 Base-Backbone interact. energy: 1.532 local terms energy: -293.909316 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -71.540 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1127.240542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.240542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.840542 (E_RNA) where: Base-Base interactions energy: -652.329 where: short stacking energy: -280.267 Base-Backbone interact. energy: -0.455 local terms energy: -289.057076 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -80.057 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1053.663039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.663039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.463039 (E_RNA) where: Base-Base interactions energy: -575.878 where: short stacking energy: -253.254 Base-Backbone interact. energy: 0.401 local terms energy: -290.986025 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: -187.200 (S_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: 389 Temperature: 1.050000 Total energy: -1052.916987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.916987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.116987 (E_RNA) where: Base-Base interactions energy: -589.857 where: short stacking energy: -252.156 Base-Backbone interact. energy: -0.580 local terms energy: -280.680137 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1013.068037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.068037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.668037 (E_RNA) where: Base-Base interactions energy: -573.677 where: short stacking energy: -228.021 Base-Backbone interact. energy: -0.750 local terms energy: -253.240659 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -994.827914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.827914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.027914 (E_RNA) where: Base-Base interactions energy: -554.525 where: short stacking energy: -226.271 Base-Backbone interact. energy: -1.104 local terms energy: -257.399021 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -942.305386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.305386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.705386 (E_RNA) where: Base-Base interactions energy: -527.683 where: short stacking energy: -213.792 Base-Backbone interact. energy: 1.322 local terms energy: -232.344145 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -917.734905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.734905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.934905 (E_RNA) where: Base-Base interactions energy: -520.380 where: short stacking energy: -218.631 Base-Backbone interact. energy: -0.280 local terms energy: -215.274831 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -878.330841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.330841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.930841 (E_RNA) where: Base-Base interactions energy: -508.554 where: short stacking energy: -192.370 Base-Backbone interact. energy: 6.327 local terms energy: -190.703981 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -871.181261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.181261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.781261 (E_RNA) where: Base-Base interactions energy: -491.492 where: short stacking energy: -183.615 Base-Backbone interact. energy: 1.919 local terms energy: -196.207937 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1164.050457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.050457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.450457 (E_RNA) where: Base-Base interactions energy: -682.805 where: short stacking energy: -282.616 Base-Backbone interact. energy: -1.121 local terms energy: -296.524294 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -84.222 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1155.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.189463 (E_RNA) where: Base-Base interactions energy: -669.532 where: short stacking energy: -270.967 Base-Backbone interact. energy: -1.833 local terms energy: -305.824735 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: -178.200 (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: 390 Temperature: 1.000000 Total energy: -1077.876206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.876206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.276206 (E_RNA) where: Base-Base interactions energy: -602.960 where: short stacking energy: -253.452 Base-Backbone interact. energy: -2.954 local terms energy: -288.362277 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -71.071 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1035.727715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.727715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.727715 (E_RNA) where: Base-Base interactions energy: -571.330 where: short stacking energy: -230.289 Base-Backbone interact. energy: -1.673 local terms energy: -282.724524 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -990.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.623242 (E_RNA) where: Base-Base interactions energy: -559.456 where: short stacking energy: -230.654 Base-Backbone interact. energy: 0.705 local terms energy: -244.873025 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1010.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.512224 (E_RNA) where: Base-Base interactions energy: -571.836 where: short stacking energy: -236.040 Base-Backbone interact. energy: -0.004 local terms energy: -262.672984 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -916.698757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.698757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.298757 (E_RNA) where: Base-Base interactions energy: -499.005 where: short stacking energy: -191.373 Base-Backbone interact. energy: -0.976 local terms energy: -231.318035 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -918.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.686030 (E_RNA) where: Base-Base interactions energy: -504.240 where: short stacking energy: -184.245 Base-Backbone interact. energy: 1.008 local terms energy: -235.454454 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -911.918951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.718951 (E_RNA) where: Base-Base interactions energy: -508.041 where: short stacking energy: -205.508 Base-Backbone interact. energy: -0.768 local terms energy: -224.909264 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -865.686262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.686262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.486262 (E_RNA) where: Base-Base interactions energy: -499.092 where: short stacking energy: -193.513 Base-Backbone interact. energy: 1.362 local terms energy: -189.756516 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1148.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.562132 (E_RNA) where: Base-Base interactions energy: -670.000 where: short stacking energy: -279.300 Base-Backbone interact. energy: -0.269 local terms energy: -293.292914 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -77.833 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1087.959304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.959304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.759304 (E_RNA) where: Base-Base interactions energy: -629.284 where: short stacking energy: -264.112 Base-Backbone interact. energy: 1.763 local terms energy: -273.238203 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -77.908 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1121.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.190547 (E_RNA) where: Base-Base interactions energy: -660.117 where: short stacking energy: -262.836 Base-Backbone interact. energy: 0.476 local terms energy: -287.549558 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1015.974949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.974949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.774949 (E_RNA) where: Base-Base interactions energy: -553.391 where: short stacking energy: -237.481 Base-Backbone interact. energy: 0.468 local terms energy: -275.851927 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1023.528419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.528419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.928419 (E_RNA) where: Base-Base interactions energy: -572.896 where: short stacking energy: -233.754 Base-Backbone interact. energy: 2.052 local terms energy: -269.084499 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -982.140411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.140411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.540411 (E_RNA) where: Base-Base interactions energy: -537.523 where: short stacking energy: -222.914 Base-Backbone interact. energy: 0.111 local terms energy: -261.128177 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -941.800201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.800201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.400201 (E_RNA) where: Base-Base interactions energy: -533.907 where: short stacking energy: -216.162 Base-Backbone interact. energy: -0.368 local terms energy: -222.126023 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -958.439997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.439997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.839997 (E_RNA) where: Base-Base interactions energy: -545.679 where: short stacking energy: -220.258 Base-Backbone interact. energy: -1.452 local terms energy: -227.709119 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -907.353981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.353981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.153981 (E_RNA) where: Base-Base interactions energy: -498.425 where: short stacking energy: -192.063 Base-Backbone interact. energy: -2.023 local terms energy: -219.705832 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -878.212340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.212340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.012340 (E_RNA) where: Base-Base interactions energy: -497.020 where: short stacking energy: -189.073 Base-Backbone interact. energy: -1.019 local terms energy: -201.973247 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1164.536392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.536392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.536392 (E_RNA) where: Base-Base interactions energy: -675.595 where: short stacking energy: -278.998 Base-Backbone interact. energy: -0.810 local terms energy: -308.131762 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1086.842900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.842900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.242900 (E_RNA) where: Base-Base interactions energy: -629.095 where: short stacking energy: -248.495 Base-Backbone interact. energy: -1.526 local terms energy: -272.622109 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1129.602587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.602587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.202587 (E_RNA) where: Base-Base interactions energy: -665.945 where: short stacking energy: -268.943 Base-Backbone interact. energy: 1.509 local terms energy: -288.766849 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1059.459068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.459068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.659068 (E_RNA) where: Base-Base interactions energy: -589.585 where: short stacking energy: -255.773 Base-Backbone interact. energy: -0.417 local terms energy: -287.657116 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1022.310843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.310843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.910843 (E_RNA) where: Base-Base interactions energy: -572.718 where: short stacking energy: -238.369 Base-Backbone interact. energy: -2.079 local terms energy: -262.114204 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -970.654189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.654189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.054189 (E_RNA) where: Base-Base interactions energy: -554.247 where: short stacking energy: -234.160 Base-Backbone interact. energy: -0.558 local terms energy: -232.249515 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -967.353635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.353635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.553635 (E_RNA) where: Base-Base interactions energy: -538.464 where: short stacking energy: -223.364 Base-Backbone interact. energy: -1.474 local terms energy: -245.615875 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -911.031897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.031897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.831897 (E_RNA) where: Base-Base interactions energy: -508.356 where: short stacking energy: -202.411 Base-Backbone interact. energy: -1.056 local terms energy: -214.419323 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -887.189662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.189662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.589662 (E_RNA) where: Base-Base interactions energy: -484.884 where: short stacking energy: -178.847 Base-Backbone interact. energy: 3.943 local terms energy: -222.649208 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -893.179554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.179554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.979554 (E_RNA) where: Base-Base interactions energy: -492.446 where: short stacking energy: -197.885 Base-Backbone interact. energy: -1.221 local terms energy: -212.312739 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1148.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.618313 (E_RNA) where: Base-Base interactions energy: -659.772 where: short stacking energy: -276.758 Base-Backbone interact. energy: -0.608 local terms energy: -302.238835 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1132.230507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.230507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.230507 (E_RNA) where: Base-Base interactions energy: -657.352 where: short stacking energy: -275.226 Base-Backbone interact. energy: -1.659 local terms energy: -293.219611 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -48.187 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1097.093809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.093809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.693809 (E_RNA) where: Base-Base interactions energy: -624.670 where: short stacking energy: -261.106 Base-Backbone interact. energy: -0.805 local terms energy: -286.218384 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -77.163 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1067.149133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.149133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.549133 (E_RNA) where: Base-Base interactions energy: -605.172 where: short stacking energy: -262.854 Base-Backbone interact. energy: -0.596 local terms energy: -277.781698 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1023.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.087337 (E_RNA) where: Base-Base interactions energy: -580.878 where: short stacking energy: -237.251 Base-Backbone interact. energy: -0.195 local terms energy: -261.014312 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1010.921556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.921556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.721556 (E_RNA) where: Base-Base interactions energy: -573.361 where: short stacking energy: -248.006 Base-Backbone interact. energy: -0.315 local terms energy: -250.045108 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -948.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.142309 (E_RNA) where: Base-Base interactions energy: -539.951 where: short stacking energy: -209.304 Base-Backbone interact. energy: 8.307 local terms energy: -229.498220 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -924.497862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.497862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.297862 (E_RNA) where: Base-Base interactions energy: -529.213 where: short stacking energy: -202.611 Base-Backbone interact. energy: -0.039 local terms energy: -217.046328 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -898.308573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.308573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.708573 (E_RNA) where: Base-Base interactions energy: -492.820 where: short stacking energy: -189.417 Base-Backbone interact. energy: 3.424 local terms energy: -225.312674 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -871.187319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.187319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.787319 (E_RNA) where: Base-Base interactions energy: -493.110 where: short stacking energy: -179.554 Base-Backbone interact. energy: -1.388 local terms energy: -191.289961 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1147.244714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.244714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.044714 (E_RNA) where: Base-Base interactions energy: -666.895 where: short stacking energy: -267.222 Base-Backbone interact. energy: 1.584 local terms energy: -294.733324 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -59.786 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: -187.200 (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: 394 Temperature: 0.950000 Total energy: -1145.507504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.507504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.107504 (E_RNA) where: Base-Base interactions energy: -668.648 where: short stacking energy: -273.713 Base-Backbone interact. energy: -0.566 local terms energy: -299.893231 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -82.292 Dist. restrs. and SS energy: -176.400 (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: 394 Temperature: 1.000000 Total energy: -1072.156750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.156750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.956750 (E_RNA) where: Base-Base interactions energy: -602.459 where: short stacking energy: -257.646 Base-Backbone interact. energy: -1.493 local terms energy: -281.004706 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: -187.200 (S_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: 394 Temperature: 1.050000 Total energy: -1060.543732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.543732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.943732 (E_RNA) where: Base-Base interactions energy: -602.578 where: short stacking energy: -242.400 Base-Backbone interact. energy: 2.204 local terms energy: -276.570307 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1037.525111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.525111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.125111 (E_RNA) where: Base-Base interactions energy: -590.666 where: short stacking energy: -250.012 Base-Backbone interact. energy: 0.361 local terms energy: -261.820337 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1016.955395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.955395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.355395 (E_RNA) where: Base-Base interactions energy: -570.782 where: short stacking energy: -238.530 Base-Backbone interact. energy: -1.038 local terms energy: -261.535095 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -966.742386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.742386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.342386 (E_RNA) where: Base-Base interactions energy: -534.616 where: short stacking energy: -211.671 Base-Backbone interact. energy: -1.325 local terms energy: -245.400798 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -905.875183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.875183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275183 (E_RNA) where: Base-Base interactions energy: -490.238 where: short stacking energy: -182.715 Base-Backbone interact. energy: 0.326 local terms energy: -232.363249 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -908.185290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.185290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.185290 (E_RNA) where: Base-Base interactions energy: -499.849 where: short stacking energy: -200.675 Base-Backbone interact. energy: -0.794 local terms energy: -227.542671 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -914.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.928203 (E_RNA) where: Base-Base interactions energy: -501.554 where: short stacking energy: -193.298 Base-Backbone interact. energy: -3.310 local terms energy: -231.064318 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1147.624719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.624719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.424719 (E_RNA) where: Base-Base interactions energy: -656.305 where: short stacking energy: -278.051 Base-Backbone interact. energy: 2.127 local terms energy: -306.246866 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -79.040 Dist. restrs. and SS energy: -187.200 (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: 395 Temperature: 0.950000 Total energy: -1134.126842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.126842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.926842 (E_RNA) where: Base-Base interactions energy: -657.186 where: short stacking energy: -279.591 Base-Backbone interact. energy: -0.854 local terms energy: -297.887092 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -81.852 Dist. restrs. and SS energy: -178.200 (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: 395 Temperature: 1.000000 Total energy: -1078.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.600345 (E_RNA) where: Base-Base interactions energy: -615.913 where: short stacking energy: -249.685 Base-Backbone interact. energy: 0.909 local terms energy: -276.596006 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: -187.200 (S_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: 395 Temperature: 1.050000 Total energy: -1060.195781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.195781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.995781 (E_RNA) where: Base-Base interactions energy: -592.512 where: short stacking energy: -250.548 Base-Backbone interact. energy: -2.202 local terms energy: -278.281590 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1030.087979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.087979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.087979 (E_RNA) where: Base-Base interactions energy: -569.683 where: short stacking energy: -238.165 Base-Backbone interact. energy: 0.949 local terms energy: -281.354028 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -978.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.182916 (E_RNA) where: Base-Base interactions energy: -548.549 where: short stacking energy: -234.158 Base-Backbone interact. energy: -0.028 local terms energy: -249.606405 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: -180.000 (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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -968.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.859590 (E_RNA) where: Base-Base interactions energy: -541.566 where: short stacking energy: -228.475 Base-Backbone interact. energy: -2.202 local terms energy: -241.091445 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -57.972 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -905.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.347359 (E_RNA) where: Base-Base interactions energy: -497.565 where: short stacking energy: -199.382 Base-Backbone interact. energy: 4.268 local terms energy: -225.050760 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -872.644906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.644906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.644906 (E_RNA) where: Base-Base interactions energy: -488.142 where: short stacking energy: -180.979 Base-Backbone interact. energy: -1.700 local terms energy: -202.802720 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -892.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.060867 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -191.541 Base-Backbone interact. energy: -0.962 local terms energy: -219.383810 where: bonds (distance) C4'-P energy: -62.782 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1144.356383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.356383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.356383 (E_RNA) where: Base-Base interactions energy: -671.435 where: short stacking energy: -275.434 Base-Backbone interact. energy: -0.382 local terms energy: -292.539542 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -76.679 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1122.859017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.859017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.459017 (E_RNA) where: Base-Base interactions energy: -649.901 where: short stacking energy: -260.045 Base-Backbone interact. energy: -0.768 local terms energy: -286.790187 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: -185.400 (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: 396 Temperature: 1.000000 Total energy: -1100.514791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.514791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.714791 (E_RNA) where: Base-Base interactions energy: -639.664 where: short stacking energy: -254.428 Base-Backbone interact. energy: -0.395 local terms energy: -278.655767 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1055.834292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.834292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.434292 (E_RNA) where: Base-Base interactions energy: -600.192 where: short stacking energy: -248.672 Base-Backbone interact. energy: 1.733 local terms energy: -271.974922 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1007.333863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.333863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.933863 (E_RNA) where: Base-Base interactions energy: -580.030 where: short stacking energy: -235.233 Base-Backbone interact. energy: 0.118 local terms energy: -242.022514 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1003.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.044378 (E_RNA) where: Base-Base interactions energy: -565.850 where: short stacking energy: -238.757 Base-Backbone interact. energy: -1.787 local terms energy: -250.408043 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -955.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.951885 (E_RNA) where: Base-Base interactions energy: -538.614 where: short stacking energy: -226.956 Base-Backbone interact. energy: 9.791 local terms energy: -239.129222 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -907.406642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.406642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.006642 (E_RNA) where: Base-Base interactions energy: -478.430 where: short stacking energy: -180.180 Base-Backbone interact. energy: 1.461 local terms energy: -245.037480 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -920.972370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.972370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.772370 (E_RNA) where: Base-Base interactions energy: -526.557 where: short stacking energy: -214.212 Base-Backbone interact. energy: -0.898 local terms energy: -206.316972 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -877.263166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.263166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.863166 (E_RNA) where: Base-Base interactions energy: -491.417 where: short stacking energy: -185.575 Base-Backbone interact. energy: 0.170 local terms energy: -200.616566 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1163.800589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.800589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.400589 (E_RNA) where: Base-Base interactions energy: -683.951 where: short stacking energy: -285.018 Base-Backbone interact. energy: -1.104 local terms energy: -302.345715 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -62.151 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -79.434 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1130.149244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.149244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.949244 (E_RNA) where: Base-Base interactions energy: -650.658 where: short stacking energy: -262.953 Base-Backbone interact. energy: -0.549 local terms energy: -291.742544 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -82.077 Dist. restrs. and SS energy: -187.200 (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: 397 Temperature: 1.000000 Total energy: -1092.727380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.727380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.527380 (E_RNA) where: Base-Base interactions energy: -616.244 where: short stacking energy: -272.388 Base-Backbone interact. energy: 0.271 local terms energy: -289.554029 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -81.593 Dist. restrs. and SS energy: -187.200 (S_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: 397 Temperature: 1.050000 Total energy: -1051.948722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.948722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.548722 (E_RNA) where: Base-Base interactions energy: -587.342 where: short stacking energy: -247.210 Base-Backbone interact. energy: -0.716 local terms energy: -278.491026 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -994.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.610604 (E_RNA) where: Base-Base interactions energy: -561.974 where: short stacking energy: -228.697 Base-Backbone interact. energy: 0.840 local terms energy: -246.476519 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -984.652043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.652043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.852043 (E_RNA) where: Base-Base interactions energy: -567.929 where: short stacking energy: -231.914 Base-Backbone interact. energy: 0.218 local terms energy: -235.140935 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -989.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.310610 (E_RNA) where: Base-Base interactions energy: -535.519 where: short stacking energy: -213.815 Base-Backbone interact. energy: -2.072 local terms energy: -264.719465 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -941.031720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.031720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.631720 (E_RNA) where: Base-Base interactions energy: -521.654 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.447 local terms energy: -233.530310 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: -185.400 (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: 397 Temperature: 1.300000 Total energy: -893.471274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.671274 (E_RNA) where: Base-Base interactions energy: -505.265 where: short stacking energy: -212.859 Base-Backbone interact. energy: 0.153 local terms energy: -206.559046 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -875.836794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.836794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.636794 (E_RNA) where: Base-Base interactions energy: -511.979 where: short stacking energy: -192.218 Base-Backbone interact. energy: 2.970 local terms energy: -188.627192 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1149.566743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.566743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.566743 (E_RNA) where: Base-Base interactions energy: -664.500 where: short stacking energy: -272.150 Base-Backbone interact. energy: 0.825 local terms energy: -305.891984 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -75.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1129.444030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.444030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.244030 (E_RNA) where: Base-Base interactions energy: -644.039 where: short stacking energy: -276.715 Base-Backbone interact. energy: -0.528 local terms energy: -297.676971 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1076.852061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.852061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.052061 (E_RNA) where: Base-Base interactions energy: -606.500 where: short stacking energy: -240.441 Base-Backbone interact. energy: 0.149 local terms energy: -288.700679 where: bonds (distance) C4'-P energy: -61.017 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1063.500972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.500972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.300972 (E_RNA) where: Base-Base interactions energy: -604.997 where: short stacking energy: -244.295 Base-Backbone interact. energy: -0.288 local terms energy: -271.016031 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1014.960099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.960099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.760099 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -246.524 Base-Backbone interact. energy: -0.933 local terms energy: -248.338960 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -62.968 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -952.871692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.871692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.071692 (E_RNA) where: Base-Base interactions energy: -527.999 where: short stacking energy: -201.454 Base-Backbone interact. energy: -1.052 local terms energy: -242.020473 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -941.342921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.342921 (E_RNA) where: Base-Base interactions energy: -523.401 where: short stacking energy: -216.942 Base-Backbone interact. energy: -1.587 local terms energy: -236.355413 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -950.474530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.474530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.274530 (E_RNA) where: Base-Base interactions energy: -551.101 where: short stacking energy: -224.378 Base-Backbone interact. energy: -0.590 local terms energy: -220.582806 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -893.024902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.024902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.024902 (E_RNA) where: Base-Base interactions energy: -486.085 where: short stacking energy: -188.752 Base-Backbone interact. energy: 0.651 local terms energy: -227.590080 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -884.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.905415 (E_RNA) where: Base-Base interactions energy: -497.605 where: short stacking energy: -192.828 Base-Backbone interact. energy: -1.239 local terms energy: -200.061279 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1148.256096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.256096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.856096 (E_RNA) where: Base-Base interactions energy: -680.333 where: short stacking energy: -285.451 Base-Backbone interact. energy: -0.714 local terms energy: -290.809199 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1141.062472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.062472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.862472 (E_RNA) where: Base-Base interactions energy: -673.456 where: short stacking energy: -287.141 Base-Backbone interact. energy: -1.140 local terms energy: -279.266373 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: -187.200 (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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1080.506030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.506030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.106030 (E_RNA) where: Base-Base interactions energy: -603.334 where: short stacking energy: -259.778 Base-Backbone interact. energy: 0.172 local terms energy: -291.943667 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -77.732 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1044.641227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.241227 (E_RNA) where: Base-Base interactions energy: -581.702 where: short stacking energy: -245.745 Base-Backbone interact. energy: 2.189 local terms energy: -279.727731 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -74.422 Dist. restrs. and SS energy: -185.400 (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: 399 Temperature: 1.100000 Total energy: -1056.027700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.027700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.627700 (E_RNA) where: Base-Base interactions energy: -604.652 where: short stacking energy: -237.238 Base-Backbone interact. energy: 2.824 local terms energy: -268.800244 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -70.193 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -977.315250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.315250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.115250 (E_RNA) where: Base-Base interactions energy: -536.208 where: short stacking energy: -214.841 Base-Backbone interact. energy: -0.396 local terms energy: -253.511327 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -922.807497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.807497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.407497 (E_RNA) where: Base-Base interactions energy: -500.513 where: short stacking energy: -190.134 Base-Backbone interact. energy: -1.308 local terms energy: -235.586075 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -960.592326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.792326 (E_RNA) where: Base-Base interactions energy: -551.212 where: short stacking energy: -219.301 Base-Backbone interact. energy: 2.512 local terms energy: -230.092554 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -899.402183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.402183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.002183 (E_RNA) where: Base-Base interactions energy: -498.474 where: short stacking energy: -203.048 Base-Backbone interact. energy: 1.367 local terms energy: -216.895714 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -913.393956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.393956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.993956 (E_RNA) where: Base-Base interactions energy: -515.740 where: short stacking energy: -195.134 Base-Backbone interact. energy: 3.944 local terms energy: -216.198582 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1147.496863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.496863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.296863 (E_RNA) where: Base-Base interactions energy: -667.390 where: short stacking energy: -277.139 Base-Backbone interact. energy: -0.336 local terms energy: -292.570718 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: -187.200 (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: 400 Temperature: 0.950000 Total energy: -1117.443923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.443923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.243923 (E_RNA) where: Base-Base interactions energy: -653.952 where: short stacking energy: -267.239 Base-Backbone interact. energy: -0.730 local terms energy: -284.561445 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -61.489 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -76.266 Dist. restrs. and SS energy: -178.200 (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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1089.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.276286 (E_RNA) where: Base-Base interactions energy: -617.358 where: short stacking energy: -266.069 Base-Backbone interact. energy: -0.321 local terms energy: -288.597368 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -79.956 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1030.855192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.855192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.655192 (E_RNA) where: Base-Base interactions energy: -570.653 where: short stacking energy: -225.776 Base-Backbone interact. energy: -1.384 local terms energy: -271.618227 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: -187.200 (S_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: 400 Temperature: 1.100000 Total energy: -1047.825995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.825995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.825995 (E_RNA) where: Base-Base interactions energy: -594.741 where: short stacking energy: -258.744 Base-Backbone interact. energy: -0.224 local terms energy: -272.860928 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -991.999146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.999146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.599146 (E_RNA) where: Base-Base interactions energy: -563.046 where: short stacking energy: -229.406 Base-Backbone interact. energy: -0.290 local terms energy: -243.262865 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -991.429196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.429196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.029196 (E_RNA) where: Base-Base interactions energy: -548.006 where: short stacking energy: -217.387 Base-Backbone interact. energy: -1.457 local terms energy: -265.566451 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -909.740174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.740174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.940174 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -198.053 Base-Backbone interact. energy: 2.314 local terms energy: -223.006148 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -909.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.318287 (E_RNA) where: Base-Base interactions energy: -505.704 where: short stacking energy: -185.162 Base-Backbone interact. energy: 1.114 local terms energy: -219.728024 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -878.991248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.991248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.191248 (E_RNA) where: Base-Base interactions energy: -471.101 where: short stacking energy: -183.560 Base-Backbone interact. energy: -0.337 local terms energy: -225.752626 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1156.537751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.537751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.737751 (E_RNA) where: Base-Base interactions energy: -677.994 where: short stacking energy: -279.359 Base-Backbone interact. energy: 1.444 local terms energy: -298.188067 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -80.507 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1145.717716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.717716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.917716 (E_RNA) where: Base-Base interactions energy: -679.461 where: short stacking energy: -282.675 Base-Backbone interact. energy: -0.587 local terms energy: -292.869617 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -82.877 Dist. restrs. and SS energy: -172.800 (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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1096.458185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.458185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.258185 (E_RNA) where: Base-Base interactions energy: -634.300 where: short stacking energy: -274.417 Base-Backbone interact. energy: 0.884 local terms energy: -275.842571 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: -187.200 (S_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: 401 Temperature: 1.050000 Total energy: -1081.469780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.469780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.069780 (E_RNA) where: Base-Base interactions energy: -613.193 where: short stacking energy: -248.180 Base-Backbone interact. energy: 2.386 local terms energy: -285.263162 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1026.821453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.821453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.421453 (E_RNA) where: Base-Base interactions energy: -579.546 where: short stacking energy: -248.414 Base-Backbone interact. energy: -1.072 local terms energy: -260.803153 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -61.409 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -997.442128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.442128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.242128 (E_RNA) where: Base-Base interactions energy: -581.477 where: short stacking energy: -232.111 Base-Backbone interact. energy: 3.078 local terms energy: -231.843596 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -995.916009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.916009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.516009 (E_RNA) where: Base-Base interactions energy: -552.163 where: short stacking energy: -227.280 Base-Backbone interact. energy: 2.125 local terms energy: -260.477595 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -59.079 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -912.000915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.000915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.800915 (E_RNA) where: Base-Base interactions energy: -518.008 where: short stacking energy: -205.770 Base-Backbone interact. energy: 1.635 local terms energy: -208.428448 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -899.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.043530 (E_RNA) where: Base-Base interactions energy: -486.395 where: short stacking energy: -178.606 Base-Backbone interact. energy: -3.501 local terms energy: -226.147676 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -846.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.105181 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -170.774 Base-Backbone interact. energy: 2.291 local terms energy: -195.940373 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1169.911529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.911529 (E_RNA) where: Base-Base interactions energy: -674.518 where: short stacking energy: -295.509 Base-Backbone interact. energy: -1.123 local terms energy: -314.270528 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -86.973 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1128.862448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.862448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.062448 (E_RNA) where: Base-Base interactions energy: -645.629 where: short stacking energy: -269.661 Base-Backbone interact. energy: 1.474 local terms energy: -302.907650 where: bonds (distance) C4'-P energy: -58.645 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1107.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.402396 (E_RNA) where: Base-Base interactions energy: -622.769 where: short stacking energy: -269.611 Base-Backbone interact. energy: -0.877 local terms energy: -296.756221 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: -187.200 (S_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: 402 Temperature: 1.050000 Total energy: -1079.285160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.285160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.085160 (E_RNA) where: Base-Base interactions energy: -614.847 where: short stacking energy: -257.634 Base-Backbone interact. energy: 4.180 local terms energy: -281.418791 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1026.667017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.667017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.267017 (E_RNA) where: Base-Base interactions energy: -580.544 where: short stacking energy: -241.653 Base-Backbone interact. energy: -1.202 local terms energy: -259.520248 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -974.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.678641 (E_RNA) where: Base-Base interactions energy: -531.209 where: short stacking energy: -217.675 Base-Backbone interact. energy: -0.190 local terms energy: -256.279548 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -991.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.823759 (E_RNA) where: Base-Base interactions energy: -566.803 where: short stacking energy: -233.842 Base-Backbone interact. energy: -0.776 local terms energy: -238.244688 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -941.363006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.363006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.763006 (E_RNA) where: Base-Base interactions energy: -523.138 where: short stacking energy: -214.966 Base-Backbone interact. energy: -1.622 local terms energy: -233.002556 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -893.415441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.415441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.415441 (E_RNA) where: Base-Base interactions energy: -505.349 where: short stacking energy: -187.559 Base-Backbone interact. energy: 3.597 local terms energy: -211.664109 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -864.077844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.077844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.677844 (E_RNA) where: Base-Base interactions energy: -495.781 where: short stacking energy: -190.630 Base-Backbone interact. energy: 0.033 local terms energy: -182.929775 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1162.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.387916 (E_RNA) where: Base-Base interactions energy: -675.567 where: short stacking energy: -285.149 Base-Backbone interact. energy: -1.561 local terms energy: -305.259250 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -85.990 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1114.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.723197 (E_RNA) where: Base-Base interactions energy: -632.682 where: short stacking energy: -256.484 Base-Backbone interact. energy: -0.935 local terms energy: -294.105939 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -74.971 Dist. restrs. and SS energy: -187.200 (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: 403 Temperature: 1.000000 Total energy: -1098.028216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.028216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.228216 (E_RNA) where: Base-Base interactions energy: -633.751 where: short stacking energy: -267.137 Base-Backbone interact. energy: 0.375 local terms energy: -282.851604 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -78.315 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1056.099510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.099510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.699510 (E_RNA) where: Base-Base interactions energy: -592.944 where: short stacking energy: -253.145 Base-Backbone interact. energy: -1.975 local terms energy: -275.780752 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1058.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.893355 (E_RNA) where: Base-Base interactions energy: -586.823 where: short stacking energy: -248.054 Base-Backbone interact. energy: -1.298 local terms energy: -284.772174 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -984.199211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.199211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.799211 (E_RNA) where: Base-Base interactions energy: -538.184 where: short stacking energy: -207.330 Base-Backbone interact. energy: 2.053 local terms energy: -262.668589 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -941.238724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.238724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.638724 (E_RNA) where: Base-Base interactions energy: -524.416 where: short stacking energy: -191.563 Base-Backbone interact. energy: -0.461 local terms energy: -232.762319 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -936.020132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.020132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.620132 (E_RNA) where: Base-Base interactions energy: -504.410 where: short stacking energy: -196.693 Base-Backbone interact. energy: 2.816 local terms energy: -249.025825 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: -185.400 (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: 403 Temperature: 1.300000 Total energy: -931.513783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.513783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.513783 (E_RNA) where: Base-Base interactions energy: -531.727 where: short stacking energy: -199.582 Base-Backbone interact. energy: 5.355 local terms energy: -225.141753 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -873.954838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.954838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.354838 (E_RNA) where: Base-Base interactions energy: -489.602 where: short stacking energy: -180.472 Base-Backbone interact. energy: -0.499 local terms energy: -209.253397 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1163.086136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.686136 (E_RNA) where: Base-Base interactions energy: -670.843 where: short stacking energy: -262.573 Base-Backbone interact. energy: -1.040 local terms energy: -314.803488 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -81.948 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1111.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.572862 (E_RNA) where: Base-Base interactions energy: -663.742 where: short stacking energy: -274.872 Base-Backbone interact. energy: -0.133 local terms energy: -260.697740 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: -187.200 (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: 404 Temperature: 1.000000 Total energy: -1090.390595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.390595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.990595 (E_RNA) where: Base-Base interactions energy: -625.170 where: short stacking energy: -271.148 Base-Backbone interact. energy: -2.092 local terms energy: -277.728215 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1061.310105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.310105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.110105 (E_RNA) where: Base-Base interactions energy: -602.548 where: short stacking energy: -256.146 Base-Backbone interact. energy: -1.195 local terms energy: -270.366782 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -78.803 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1032.533521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.533521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.133521 (E_RNA) where: Base-Base interactions energy: -560.852 where: short stacking energy: -221.575 Base-Backbone interact. energy: -1.028 local terms energy: -285.253816 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -996.882637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.882637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.682637 (E_RNA) where: Base-Base interactions energy: -564.360 where: short stacking energy: -220.410 Base-Backbone interact. energy: -1.937 local terms energy: -243.385232 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -956.521552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.521552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.121552 (E_RNA) where: Base-Base interactions energy: -523.511 where: short stacking energy: -210.458 Base-Backbone interact. energy: 2.250 local terms energy: -249.860526 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -898.187321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.187321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.987321 (E_RNA) where: Base-Base interactions energy: -503.618 where: short stacking energy: -188.478 Base-Backbone interact. energy: -0.564 local terms energy: -206.805099 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -901.699687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.699687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.299687 (E_RNA) where: Base-Base interactions energy: -513.415 where: short stacking energy: -201.337 Base-Backbone interact. energy: -0.589 local terms energy: -211.295677 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -889.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.290864 (E_RNA) where: Base-Base interactions energy: -501.789 where: short stacking energy: -203.857 Base-Backbone interact. energy: 1.205 local terms energy: -210.706624 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1153.552114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.552114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.552114 (E_RNA) where: Base-Base interactions energy: -674.568 where: short stacking energy: -285.650 Base-Backbone interact. energy: -0.819 local terms energy: -298.165343 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -78.432 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1116.879043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.879043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.679043 (E_RNA) where: Base-Base interactions energy: -635.293 where: short stacking energy: -264.866 Base-Backbone interact. energy: -0.185 local terms energy: -294.200717 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -78.209 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1121.433525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.033525 (E_RNA) where: Base-Base interactions energy: -655.296 where: short stacking energy: -261.470 Base-Backbone interact. energy: -1.696 local terms energy: -279.041850 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1048.839386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.839386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.639386 (E_RNA) where: Base-Base interactions energy: -602.588 where: short stacking energy: -255.083 Base-Backbone interact. energy: -1.146 local terms energy: -257.906008 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1024.862115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.862115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.462115 (E_RNA) where: Base-Base interactions energy: -582.399 where: short stacking energy: -243.644 Base-Backbone interact. energy: -0.687 local terms energy: -256.376734 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -988.893544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.893544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.693544 (E_RNA) where: Base-Base interactions energy: -559.631 where: short stacking energy: -231.470 Base-Backbone interact. energy: 0.138 local terms energy: -251.200815 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -945.696710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.696710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.496710 (E_RNA) where: Base-Base interactions energy: -524.241 where: short stacking energy: -207.216 Base-Backbone interact. energy: -1.146 local terms energy: -233.109718 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -909.586243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.586243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.986243 (E_RNA) where: Base-Base interactions energy: -520.216 where: short stacking energy: -210.415 Base-Backbone interact. energy: -1.811 local terms energy: -203.959370 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -906.720448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.720448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.520448 (E_RNA) where: Base-Base interactions energy: -511.275 where: short stacking energy: -192.295 Base-Backbone interact. energy: 0.013 local terms energy: -208.257972 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -870.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.077538 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -171.310 Base-Backbone interact. energy: -1.490 local terms energy: -218.131267 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1162.191420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.191420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.591420 (E_RNA) where: Base-Base interactions energy: -697.093 where: short stacking energy: -290.792 Base-Backbone interact. energy: -1.822 local terms energy: -288.676877 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -81.033 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1099.032416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.032416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.432416 (E_RNA) where: Base-Base interactions energy: -632.693 where: short stacking energy: -275.660 Base-Backbone interact. energy: -0.453 local terms energy: -282.286604 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -78.223 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1118.510900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.510900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.710900 (E_RNA) where: Base-Base interactions energy: -650.357 where: short stacking energy: -265.922 Base-Backbone interact. energy: 0.338 local terms energy: -286.692254 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1048.089181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.089181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.889181 (E_RNA) where: Base-Base interactions energy: -594.866 where: short stacking energy: -249.358 Base-Backbone interact. energy: 0.190 local terms energy: -266.212385 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1025.537402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.537402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.737402 (E_RNA) where: Base-Base interactions energy: -594.396 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.423 local terms energy: -248.918302 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -954.209409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.209409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.009409 (E_RNA) where: Base-Base interactions energy: -534.792 where: short stacking energy: -212.282 Base-Backbone interact. energy: -0.568 local terms energy: -231.648932 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -942.926551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.926551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.126551 (E_RNA) where: Base-Base interactions energy: -533.419 where: short stacking energy: -208.683 Base-Backbone interact. energy: -0.367 local terms energy: -227.340399 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -931.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.140434 (E_RNA) where: Base-Base interactions energy: -533.694 where: short stacking energy: -209.875 Base-Backbone interact. energy: 1.831 local terms energy: -214.277495 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -909.159797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.159797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.159797 (E_RNA) where: Base-Base interactions energy: -490.808 where: short stacking energy: -186.891 Base-Backbone interact. energy: -0.832 local terms energy: -237.519330 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -859.896788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.896788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.296788 (E_RNA) where: Base-Base interactions energy: -481.543 where: short stacking energy: -183.111 Base-Backbone interact. energy: 5.582 local terms energy: -200.335174 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1166.901631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.901631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.701631 (E_RNA) where: Base-Base interactions energy: -688.107 where: short stacking energy: -284.811 Base-Backbone interact. energy: -1.166 local terms energy: -299.428179 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -85.626 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1126.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.432057 (E_RNA) where: Base-Base interactions energy: -647.640 where: short stacking energy: -278.437 Base-Backbone interact. energy: 0.337 local terms energy: -292.129094 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1115.649767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.649767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.049767 (E_RNA) where: Base-Base interactions energy: -657.105 where: short stacking energy: -274.644 Base-Backbone interact. energy: -0.098 local terms energy: -274.846075 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1026.858735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.858735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.458735 (E_RNA) where: Base-Base interactions energy: -569.739 where: short stacking energy: -242.582 Base-Backbone interact. energy: 0.028 local terms energy: -271.748151 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1036.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.587252 (E_RNA) where: Base-Base interactions energy: -587.438 where: short stacking energy: -244.124 Base-Backbone interact. energy: -1.504 local terms energy: -263.644796 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -951.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.054252 (E_RNA) where: Base-Base interactions energy: -529.026 where: short stacking energy: -205.674 Base-Backbone interact. energy: -1.395 local terms energy: -235.633477 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -957.863375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.863375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.063375 (E_RNA) where: Base-Base interactions energy: -527.203 where: short stacking energy: -210.524 Base-Backbone interact. energy: -0.888 local terms energy: -247.972325 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -914.829420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.829420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.429420 (E_RNA) where: Base-Base interactions energy: -532.511 where: short stacking energy: -223.369 Base-Backbone interact. energy: 9.266 local terms energy: -215.184562 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: -176.400 (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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -910.562029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.562029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.962029 (E_RNA) where: Base-Base interactions energy: -513.259 where: short stacking energy: -199.173 Base-Backbone interact. energy: -0.099 local terms energy: -213.603340 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -893.318715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.318715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.518715 (E_RNA) where: Base-Base interactions energy: -494.000 where: short stacking energy: -195.813 Base-Backbone interact. energy: 2.292 local terms energy: -219.810861 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1134.767471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.767471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.167471 (E_RNA) where: Base-Base interactions energy: -647.959 where: short stacking energy: -273.860 Base-Backbone interact. energy: 1.328 local terms energy: -304.536917 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -85.476 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1138.757054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.757054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.757054 (E_RNA) where: Base-Base interactions energy: -667.089 where: short stacking energy: -274.365 Base-Backbone interact. energy: -0.659 local terms energy: -291.008885 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: -180.000 (S_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: -1116.775666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.775666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.575666 (E_RNA) where: Base-Base interactions energy: -643.743 where: short stacking energy: -254.798 Base-Backbone interact. energy: 3.979 local terms energy: -289.811752 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: -187.200 (S_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: 408 Temperature: 1.050000 Total energy: -1058.394305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.394305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.994305 (E_RNA) where: Base-Base interactions energy: -594.095 where: short stacking energy: -261.833 Base-Backbone interact. energy: -0.163 local terms energy: -278.736115 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1011.836746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.836746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.636746 (E_RNA) where: Base-Base interactions energy: -570.690 where: short stacking energy: -236.014 Base-Backbone interact. energy: 2.383 local terms energy: -256.329599 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1016.210182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.210182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.410182 (E_RNA) where: Base-Base interactions energy: -572.911 where: short stacking energy: -235.135 Base-Backbone interact. energy: -0.688 local terms energy: -260.811687 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -953.709743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.709743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.909743 (E_RNA) where: Base-Base interactions energy: -551.201 where: short stacking energy: -221.340 Base-Backbone interact. energy: 2.082 local terms energy: -222.790161 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -917.989792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.989792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.589792 (E_RNA) where: Base-Base interactions energy: -520.569 where: short stacking energy: -190.985 Base-Backbone interact. energy: -1.927 local terms energy: -210.093392 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: -185.400 (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: 408 Temperature: 1.300000 Total energy: -898.308805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.308805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.908805 (E_RNA) where: Base-Base interactions energy: -484.277 where: short stacking energy: -201.219 Base-Backbone interact. energy: -0.493 local terms energy: -228.139089 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: -185.400 (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: 408 Temperature: 1.350000 Total energy: -851.469974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.469974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.869974 (E_RNA) where: Base-Base interactions energy: -477.102 where: short stacking energy: -169.635 Base-Backbone interact. energy: -1.292 local terms energy: -189.476384 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1157.215582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.215582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.015582 (E_RNA) where: Base-Base interactions energy: -665.646 where: short stacking energy: -281.972 Base-Backbone interact. energy: 0.589 local terms energy: -304.958235 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -82.201 Dist. restrs. and SS energy: -187.200 (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: 409 Temperature: 0.950000 Total energy: -1128.987420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.987420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.787420 (E_RNA) where: Base-Base interactions energy: -654.397 where: short stacking energy: -273.410 Base-Backbone interact. energy: -0.666 local terms energy: -295.724369 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1124.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.561128 (E_RNA) where: Base-Base interactions energy: -665.221 where: short stacking energy: -260.352 Base-Backbone interact. energy: 2.255 local terms energy: -274.594858 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: -187.200 (S_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: 409 Temperature: 1.050000 Total energy: -1059.457931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.457931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.057931 (E_RNA) where: Base-Base interactions energy: -593.791 where: short stacking energy: -255.893 Base-Backbone interact. energy: 0.712 local terms energy: -280.978778 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -69.807 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1015.025645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.025645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.625645 (E_RNA) where: Base-Base interactions energy: -561.470 where: short stacking energy: -226.752 Base-Backbone interact. energy: -0.188 local terms energy: -267.967916 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -991.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.414904 (E_RNA) where: Base-Base interactions energy: -561.888 where: short stacking energy: -244.915 Base-Backbone interact. energy: -0.409 local terms energy: -245.117454 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -978.254122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.254122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.854122 (E_RNA) where: Base-Base interactions energy: -545.330 where: short stacking energy: -220.804 Base-Backbone interact. energy: 0.588 local terms energy: -257.112510 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -918.986449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.986449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.986449 (E_RNA) where: Base-Base interactions energy: -524.970 where: short stacking energy: -202.519 Base-Backbone interact. energy: -0.592 local terms energy: -213.424222 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -908.401359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.401359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.801359 (E_RNA) where: Base-Base interactions energy: -481.935 where: short stacking energy: -187.215 Base-Backbone interact. energy: 0.354 local terms energy: -243.220275 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -183.600 (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: 409 Temperature: 1.350000 Total energy: -887.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.460438 (E_RNA) where: Base-Base interactions energy: -499.943 where: short stacking energy: -193.117 Base-Backbone interact. energy: -0.903 local terms energy: -210.614486 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1144.626148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.626148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.426148 (E_RNA) where: Base-Base interactions energy: -656.509 where: short stacking energy: -290.994 Base-Backbone interact. energy: -0.163 local terms energy: -300.753601 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: -187.200 (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: 410 Temperature: 0.950000 Total energy: -1149.626828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.626828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.026828 (E_RNA) where: Base-Base interactions energy: -679.233 where: short stacking energy: -275.771 Base-Backbone interact. energy: -0.803 local terms energy: -294.990874 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1133.006257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.406257 (E_RNA) where: Base-Base interactions energy: -659.837 where: short stacking energy: -259.668 Base-Backbone interact. energy: -0.777 local terms energy: -288.792323 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1068.557296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.557296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.957296 (E_RNA) where: Base-Base interactions energy: -602.111 where: short stacking energy: -259.055 Base-Backbone interact. energy: -1.364 local terms energy: -281.482705 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -71.808 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1004.600476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.600476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.000476 (E_RNA) where: Base-Base interactions energy: -585.923 where: short stacking energy: -234.356 Base-Backbone interact. energy: 11.259 local terms energy: -246.336321 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -971.523948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.523948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.923948 (E_RNA) where: Base-Base interactions energy: -531.838 where: short stacking energy: -205.732 Base-Backbone interact. energy: -0.385 local terms energy: -255.700701 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -972.432637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.432637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.632637 (E_RNA) where: Base-Base interactions energy: -543.128 where: short stacking energy: -222.057 Base-Backbone interact. energy: -0.719 local terms energy: -246.785626 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -925.457472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.457472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.657472 (E_RNA) where: Base-Base interactions energy: -519.973 where: short stacking energy: -196.321 Base-Backbone interact. energy: -0.146 local terms energy: -223.538744 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -912.433397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.433397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.833397 (E_RNA) where: Base-Base interactions energy: -509.188 where: short stacking energy: -201.212 Base-Backbone interact. energy: 0.189 local terms energy: -219.834225 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: -183.600 (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: 410 Temperature: 1.350000 Total energy: -909.889496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.889496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.089496 (E_RNA) where: Base-Base interactions energy: -525.989 where: short stacking energy: -197.124 Base-Backbone interact. energy: -1.947 local terms energy: -200.152675 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1145.311778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.311778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.111778 (E_RNA) where: Base-Base interactions energy: -656.000 where: short stacking energy: -282.563 Base-Backbone interact. energy: -1.785 local terms energy: -300.326647 where: bonds (distance) C4'-P energy: -60.305 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: -187.200 (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: 411 Temperature: 0.950000 Total energy: -1143.435102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.435102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.235102 (E_RNA) where: Base-Base interactions energy: -664.650 where: short stacking energy: -281.181 Base-Backbone interact. energy: -1.387 local terms energy: -299.198751 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1105.286576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.286576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.686576 (E_RNA) where: Base-Base interactions energy: -642.589 where: short stacking energy: -266.802 Base-Backbone interact. energy: -0.855 local terms energy: -278.242005 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1059.887505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.887505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.287505 (E_RNA) where: Base-Base interactions energy: -600.842 where: short stacking energy: -245.680 Base-Backbone interact. energy: -1.289 local terms energy: -274.155663 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1015.541672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.541672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.141672 (E_RNA) where: Base-Base interactions energy: -567.695 where: short stacking energy: -225.881 Base-Backbone interact. energy: -1.460 local terms energy: -260.986706 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1002.209252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.209252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.609252 (E_RNA) where: Base-Base interactions energy: -554.972 where: short stacking energy: -224.525 Base-Backbone interact. energy: 0.780 local terms energy: -264.416876 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -930.380428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.380428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.980428 (E_RNA) where: Base-Base interactions energy: -510.350 where: short stacking energy: -188.304 Base-Backbone interact. energy: 1.742 local terms energy: -236.372221 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -893.930151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.930151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.730151 (E_RNA) where: Base-Base interactions energy: -504.833 where: short stacking energy: -192.244 Base-Backbone interact. energy: 3.179 local terms energy: -214.076501 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -881.364086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.364086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.564086 (E_RNA) where: Base-Base interactions energy: -503.972 where: short stacking energy: -199.359 Base-Backbone interact. energy: 1.137 local terms energy: -205.729226 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -878.175986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.175986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575986 (E_RNA) where: Base-Base interactions energy: -489.979 where: short stacking energy: -188.855 Base-Backbone interact. energy: 1.581 local terms energy: -206.177684 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1152.552873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.552873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.352873 (E_RNA) where: Base-Base interactions energy: -670.946 where: short stacking energy: -276.681 Base-Backbone interact. energy: 0.113 local terms energy: -303.519844 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -83.345 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1134.660040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.660040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.260040 (E_RNA) where: Base-Base interactions energy: -656.308 where: short stacking energy: -262.646 Base-Backbone interact. energy: 0.031 local terms energy: -292.983118 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1079.161625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.161625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.961625 (E_RNA) where: Base-Base interactions energy: -611.853 where: short stacking energy: -249.953 Base-Backbone interact. energy: -0.374 local terms energy: -279.733788 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: -187.200 (S_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: 412 Temperature: 1.050000 Total energy: -1065.274427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.274427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.074427 (E_RNA) where: Base-Base interactions energy: -603.975 where: short stacking energy: -258.101 Base-Backbone interact. energy: 0.326 local terms energy: -274.425919 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -75.601 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1007.824708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.424708 (E_RNA) where: Base-Base interactions energy: -558.186 where: short stacking energy: -229.549 Base-Backbone interact. energy: -0.241 local terms energy: -263.997725 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -999.017296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.017296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.817296 (E_RNA) where: Base-Base interactions energy: -558.541 where: short stacking energy: -221.280 Base-Backbone interact. energy: 3.670 local terms energy: -256.946010 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -947.022834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.022834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.422834 (E_RNA) where: Base-Base interactions energy: -518.773 where: short stacking energy: -206.917 Base-Backbone interact. energy: -1.170 local terms energy: -243.479863 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -903.568096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.568096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.768096 (E_RNA) where: Base-Base interactions energy: -502.815 where: short stacking energy: -198.803 Base-Backbone interact. energy: 1.748 local terms energy: -220.701286 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -895.787903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.787903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.187903 (E_RNA) where: Base-Base interactions energy: -492.947 where: short stacking energy: -192.981 Base-Backbone interact. energy: 0.832 local terms energy: -220.072326 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -869.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.159237 (E_RNA) where: Base-Base interactions energy: -460.240 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.636 local terms energy: -227.283754 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1178.598407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.598407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.798407 (E_RNA) where: Base-Base interactions energy: -707.413 where: short stacking energy: -302.594 Base-Backbone interact. energy: -1.187 local terms energy: -288.198339 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -83.977 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1102.697695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.697695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.897695 (E_RNA) where: Base-Base interactions energy: -645.561 where: short stacking energy: -258.706 Base-Backbone interact. energy: 0.221 local terms energy: -275.557245 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1092.143287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.143287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.543287 (E_RNA) where: Base-Base interactions energy: -613.783 where: short stacking energy: -256.240 Base-Backbone interact. energy: -1.239 local terms energy: -293.521197 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1023.065344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.065344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.665344 (E_RNA) where: Base-Base interactions energy: -559.083 where: short stacking energy: -234.161 Base-Backbone interact. energy: -0.158 local terms energy: -278.425087 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1052.538898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.538898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.138898 (E_RNA) where: Base-Base interactions energy: -595.847 where: short stacking energy: -248.034 Base-Backbone interact. energy: -0.455 local terms energy: -270.836372 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -78.154 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -993.151125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.151125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.551125 (E_RNA) where: Base-Base interactions energy: -564.176 where: short stacking energy: -228.301 Base-Backbone interact. energy: -0.411 local terms energy: -244.964715 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -925.598604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.598604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.398604 (E_RNA) where: Base-Base interactions energy: -515.158 where: short stacking energy: -199.340 Base-Backbone interact. energy: -1.695 local terms energy: -221.545313 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -927.224313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.224313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.424313 (E_RNA) where: Base-Base interactions energy: -517.010 where: short stacking energy: -202.034 Base-Backbone interact. energy: 3.909 local terms energy: -232.323058 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -878.360537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.360537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.560537 (E_RNA) where: Base-Base interactions energy: -481.031 where: short stacking energy: -187.083 Base-Backbone interact. energy: 3.171 local terms energy: -218.700528 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -861.794964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.794964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.794964 (E_RNA) where: Base-Base interactions energy: -475.259 where: short stacking energy: -175.787 Base-Backbone interact. energy: -0.293 local terms energy: -206.243743 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1180.021641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.021641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.621641 (E_RNA) where: Base-Base interactions energy: -704.396 where: short stacking energy: -291.168 Base-Backbone interact. energy: 0.081 local terms energy: -299.307242 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -84.061 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1119.851580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.851580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.051580 (E_RNA) where: Base-Base interactions energy: -667.099 where: short stacking energy: -267.925 Base-Backbone interact. energy: -1.691 local terms energy: -269.260995 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1072.350276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.350276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.150276 (E_RNA) where: Base-Base interactions energy: -602.142 where: short stacking energy: -255.728 Base-Backbone interact. energy: -1.624 local terms energy: -281.384303 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: -187.200 (S_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: 414 Temperature: 1.050000 Total energy: -1040.532599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.532599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.332599 (E_RNA) where: Base-Base interactions energy: -603.645 where: short stacking energy: -250.981 Base-Backbone interact. energy: -1.475 local terms energy: -248.212178 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1027.874782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.874782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.074782 (E_RNA) where: Base-Base interactions energy: -579.001 where: short stacking energy: -225.544 Base-Backbone interact. energy: -0.418 local terms energy: -266.656405 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -980.544021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.544021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.744021 (E_RNA) where: Base-Base interactions energy: -543.239 where: short stacking energy: -209.616 Base-Backbone interact. energy: -1.472 local terms energy: -254.033862 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -924.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.172847 (E_RNA) where: Base-Base interactions energy: -529.701 where: short stacking energy: -215.204 Base-Backbone interact. energy: 2.664 local terms energy: -216.135835 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -907.027232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.027232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.227232 (E_RNA) where: Base-Base interactions energy: -501.292 where: short stacking energy: -191.846 Base-Backbone interact. energy: -1.122 local terms energy: -222.812820 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -905.675139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.675139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.275139 (E_RNA) where: Base-Base interactions energy: -496.386 where: short stacking energy: -175.059 Base-Backbone interact. energy: 5.239 local terms energy: -229.127580 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -905.201528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.201528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.201528 (E_RNA) where: Base-Base interactions energy: -508.548 where: short stacking energy: -193.690 Base-Backbone interact. energy: -0.828 local terms energy: -215.826016 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1162.582786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.582786 (E_RNA) where: Base-Base interactions energy: -671.289 where: short stacking energy: -286.341 Base-Backbone interact. energy: -0.471 local terms energy: -310.822928 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -85.178 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1095.705859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.705859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.105859 (E_RNA) where: Base-Base interactions energy: -615.107 where: short stacking energy: -261.633 Base-Backbone interact. energy: 2.325 local terms energy: -299.324460 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1106.619558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.619558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.019558 (E_RNA) where: Base-Base interactions energy: -638.965 where: short stacking energy: -239.976 Base-Backbone interact. energy: -3.072 local terms energy: -280.981982 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1036.454018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.454018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.054018 (E_RNA) where: Base-Base interactions energy: -592.010 where: short stacking energy: -225.409 Base-Backbone interact. energy: 0.581 local terms energy: -259.625024 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1033.997734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.997734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.197734 (E_RNA) where: Base-Base interactions energy: -576.065 where: short stacking energy: -226.506 Base-Backbone interact. energy: -0.113 local terms energy: -276.020206 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -954.384836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.384836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.184836 (E_RNA) where: Base-Base interactions energy: -523.873 where: short stacking energy: -208.204 Base-Backbone interact. energy: -1.802 local terms energy: -241.509856 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -928.031322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.031322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.031322 (E_RNA) where: Base-Base interactions energy: -499.503 where: short stacking energy: -196.254 Base-Backbone interact. energy: -1.104 local terms energy: -247.424064 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -919.101094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.101094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.301094 (E_RNA) where: Base-Base interactions energy: -508.592 where: short stacking energy: -193.191 Base-Backbone interact. energy: 3.444 local terms energy: -232.153020 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -907.058363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.058363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.258363 (E_RNA) where: Base-Base interactions energy: -489.753 where: short stacking energy: -182.995 Base-Backbone interact. energy: 0.196 local terms energy: -235.700510 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -905.556282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.556282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.756282 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -193.584 Base-Backbone interact. energy: 1.702 local terms energy: -240.896260 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1174.072082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.072082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.072082 (E_RNA) where: Base-Base interactions energy: -677.260 where: short stacking energy: -291.322 Base-Backbone interact. energy: 2.260 local terms energy: -319.072343 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -89.338 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1122.213943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.213943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.813943 (E_RNA) where: Base-Base interactions energy: -644.859 where: short stacking energy: -272.454 Base-Backbone interact. energy: -1.187 local terms energy: -290.768160 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -76.924 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1097.974469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.974469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.374469 (E_RNA) where: Base-Base interactions energy: -650.486 where: short stacking energy: -256.964 Base-Backbone interact. energy: -1.070 local terms energy: -262.818496 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1045.762196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.762196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.362196 (E_RNA) where: Base-Base interactions energy: -583.869 where: short stacking energy: -239.214 Base-Backbone interact. energy: -1.878 local terms energy: -274.615018 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1031.927457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.927457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.727457 (E_RNA) where: Base-Base interactions energy: -579.632 where: short stacking energy: -246.302 Base-Backbone interact. energy: 0.311 local terms energy: -265.407279 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -969.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.509196 (E_RNA) where: Base-Base interactions energy: -529.887 where: short stacking energy: -200.838 Base-Backbone interact. energy: -0.164 local terms energy: -252.457915 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -927.674806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.674806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.474806 (E_RNA) where: Base-Base interactions energy: -513.890 where: short stacking energy: -198.178 Base-Backbone interact. energy: 1.968 local terms energy: -237.552878 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -926.159999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.159999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.559999 (E_RNA) where: Base-Base interactions energy: -514.953 where: short stacking energy: -208.934 Base-Backbone interact. energy: 3.107 local terms energy: -230.713970 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -870.229145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.229145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.829145 (E_RNA) where: Base-Base interactions energy: -474.109 where: short stacking energy: -180.483 Base-Backbone interact. energy: -1.601 local terms energy: -209.118952 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -895.325343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.325343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.925343 (E_RNA) where: Base-Base interactions energy: -489.253 where: short stacking energy: -198.611 Base-Backbone interact. energy: 0.656 local terms energy: -230.328393 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1164.113154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.113154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.113154 (E_RNA) where: Base-Base interactions energy: -679.625 where: short stacking energy: -278.619 Base-Backbone interact. energy: -0.921 local terms energy: -303.566937 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1110.975109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.975109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.175109 (E_RNA) where: Base-Base interactions energy: -640.534 where: short stacking energy: -278.971 Base-Backbone interact. energy: 2.153 local terms energy: -290.794061 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1093.202758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.202758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.802758 (E_RNA) where: Base-Base interactions energy: -638.300 where: short stacking energy: -245.118 Base-Backbone interact. energy: 0.659 local terms energy: -270.161859 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1045.409582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.409582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.609582 (E_RNA) where: Base-Base interactions energy: -603.119 where: short stacking energy: -244.620 Base-Backbone interact. energy: -0.951 local terms energy: -259.539909 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1016.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.683739 (E_RNA) where: Base-Base interactions energy: -575.930 where: short stacking energy: -233.704 Base-Backbone interact. energy: 1.599 local terms energy: -258.352696 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: -183.600 (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: 417 Temperature: 1.150000 Total energy: -965.900946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.900946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.700946 (E_RNA) where: Base-Base interactions energy: -534.168 where: short stacking energy: -214.018 Base-Backbone interact. energy: 0.758 local terms energy: -245.290607 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -937.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.589090 (E_RNA) where: Base-Base interactions energy: -530.139 where: short stacking energy: -209.952 Base-Backbone interact. energy: 4.567 local terms energy: -232.017693 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -926.312018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.312018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.512018 (E_RNA) where: Base-Base interactions energy: -507.646 where: short stacking energy: -201.799 Base-Backbone interact. energy: -0.770 local terms energy: -236.096481 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -879.204023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.004023 (E_RNA) where: Base-Base interactions energy: -478.195 where: short stacking energy: -186.499 Base-Backbone interact. energy: 1.483 local terms energy: -224.292489 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -900.100024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.100024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.900024 (E_RNA) where: Base-Base interactions energy: -503.820 where: short stacking energy: -204.764 Base-Backbone interact. energy: 0.658 local terms energy: -218.737839 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1154.178364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.178364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.978364 (E_RNA) where: Base-Base interactions energy: -678.917 where: short stacking energy: -288.995 Base-Backbone interact. energy: -1.300 local terms energy: -295.760399 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -85.126 Dist. restrs. and SS energy: -178.200 (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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1101.140398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.940398 (E_RNA) where: Base-Base interactions energy: -622.536 where: short stacking energy: -273.431 Base-Backbone interact. energy: -0.892 local terms energy: -290.512177 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -79.464 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1094.236818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.236818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.836818 (E_RNA) where: Base-Base interactions energy: -639.902 where: short stacking energy: -253.523 Base-Backbone interact. energy: -0.913 local terms energy: -268.022331 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1053.522509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.522509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.122509 (E_RNA) where: Base-Base interactions energy: -599.849 where: short stacking energy: -229.549 Base-Backbone interact. energy: -0.420 local terms energy: -267.854035 where: bonds (distance) C4'-P energy: -59.358 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1028.789802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.789802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.189802 (E_RNA) where: Base-Base interactions energy: -582.318 where: short stacking energy: -239.180 Base-Backbone interact. energy: -1.474 local terms energy: -261.398116 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: -183.600 (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: 418 Temperature: 1.150000 Total energy: -960.195419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.195419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.995419 (E_RNA) where: Base-Base interactions energy: -528.034 where: short stacking energy: -206.487 Base-Backbone interact. energy: -0.990 local terms energy: -252.971188 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -934.953024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.953024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.353024 (E_RNA) where: Base-Base interactions energy: -492.575 where: short stacking energy: -203.058 Base-Backbone interact. energy: 1.262 local terms energy: -260.039843 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -939.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.536366 (E_RNA) where: Base-Base interactions energy: -521.469 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.467 local terms energy: -233.600366 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -936.934915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.934915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.134915 (E_RNA) where: Base-Base interactions energy: -534.042 where: short stacking energy: -207.789 Base-Backbone interact. energy: 4.513 local terms energy: -225.606410 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -847.684556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.684556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.484556 (E_RNA) where: Base-Base interactions energy: -449.328 where: short stacking energy: -155.995 Base-Backbone interact. energy: -1.719 local terms energy: -218.437310 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1161.727251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.727251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.727251 (E_RNA) where: Base-Base interactions energy: -686.336 where: short stacking energy: -271.495 Base-Backbone interact. energy: 0.060 local terms energy: -295.451371 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1135.160706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.160706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.560706 (E_RNA) where: Base-Base interactions energy: -676.804 where: short stacking energy: -254.875 Base-Backbone interact. energy: 2.024 local terms energy: -276.780750 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1087.512159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.512159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.312159 (E_RNA) where: Base-Base interactions energy: -628.856 where: short stacking energy: -259.235 Base-Backbone interact. energy: -1.559 local terms energy: -269.896634 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1023.443827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.243827 (E_RNA) where: Base-Base interactions energy: -577.665 where: short stacking energy: -245.934 Base-Backbone interact. energy: -3.335 local terms energy: -255.243915 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1035.495717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.495717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.095717 (E_RNA) where: Base-Base interactions energy: -589.229 where: short stacking energy: -245.152 Base-Backbone interact. energy: -0.046 local terms energy: -260.820682 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -957.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.943249 (E_RNA) where: Base-Base interactions energy: -531.306 where: short stacking energy: -209.504 Base-Backbone interact. energy: -1.099 local terms energy: -239.538168 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -913.436899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.436899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.236899 (E_RNA) where: Base-Base interactions energy: -505.978 where: short stacking energy: -185.954 Base-Backbone interact. energy: 2.905 local terms energy: -223.163908 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -931.550313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.550313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.950313 (E_RNA) where: Base-Base interactions energy: -523.444 where: short stacking energy: -206.024 Base-Backbone interact. energy: 0.914 local terms energy: -225.419860 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -900.076444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.876444 (E_RNA) where: Base-Base interactions energy: -489.196 where: short stacking energy: -203.890 Base-Backbone interact. energy: -1.703 local terms energy: -230.978321 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -890.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.104336 (E_RNA) where: Base-Base interactions energy: -499.280 where: short stacking energy: -188.860 Base-Backbone interact. energy: 2.002 local terms energy: -211.826898 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1151.087342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.087342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.487342 (E_RNA) where: Base-Base interactions energy: -666.132 where: short stacking energy: -274.318 Base-Backbone interact. energy: -0.521 local terms energy: -300.834736 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1142.997177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.997177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.997177 (E_RNA) where: Base-Base interactions energy: -670.038 where: short stacking energy: -278.557 Base-Backbone interact. energy: 1.756 local terms energy: -303.715519 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1083.535545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.535545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.935545 (E_RNA) where: Base-Base interactions energy: -616.863 where: short stacking energy: -266.612 Base-Backbone interact. energy: -1.370 local terms energy: -281.702418 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -77.409 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1039.945569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.945569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.545569 (E_RNA) where: Base-Base interactions energy: -590.163 where: short stacking energy: -244.429 Base-Backbone interact. energy: 0.775 local terms energy: -265.158055 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -69.241 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1037.787789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.787789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.987789 (E_RNA) where: Base-Base interactions energy: -582.973 where: short stacking energy: -229.766 Base-Backbone interact. energy: -0.663 local terms energy: -272.351780 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: -181.800 (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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -956.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.802583 (E_RNA) where: Base-Base interactions energy: -547.180 where: short stacking energy: -213.685 Base-Backbone interact. energy: -2.962 local terms energy: -226.660660 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -912.989392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.989392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.189392 (E_RNA) where: Base-Base interactions energy: -497.628 where: short stacking energy: -185.474 Base-Backbone interact. energy: -2.127 local terms energy: -231.434375 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -929.786694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.786694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.186694 (E_RNA) where: Base-Base interactions energy: -524.573 where: short stacking energy: -205.719 Base-Backbone interact. energy: 1.543 local terms energy: -223.156967 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -886.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.631365 (E_RNA) where: Base-Base interactions energy: -473.352 where: short stacking energy: -171.998 Base-Backbone interact. energy: 2.191 local terms energy: -233.470348 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -882.285256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.285256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.485256 (E_RNA) where: Base-Base interactions energy: -468.769 where: short stacking energy: -170.829 Base-Backbone interact. energy: 0.212 local terms energy: -231.928694 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1138.315578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.315578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.715578 (E_RNA) where: Base-Base interactions energy: -661.831 where: short stacking energy: -261.316 Base-Backbone interact. energy: -1.401 local terms energy: -291.483603 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -66.388 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1151.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.720710 (E_RNA) where: Base-Base interactions energy: -676.295 where: short stacking energy: -279.745 Base-Backbone interact. energy: 1.895 local terms energy: -299.320589 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -84.519 Dist. restrs. and SS energy: -178.200 (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: 421 Temperature: 1.000000 Total energy: -1077.276760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.276760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.876760 (E_RNA) where: Base-Base interactions energy: -617.163 where: short stacking energy: -272.782 Base-Backbone interact. energy: -0.518 local terms energy: -274.195745 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1073.700138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.700138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.500138 (E_RNA) where: Base-Base interactions energy: -603.360 where: short stacking energy: -244.714 Base-Backbone interact. energy: -0.208 local terms energy: -282.931807 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -67.678 Dist. restrs. and SS energy: -187.200 (S_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: 421 Temperature: 1.100000 Total energy: -1005.578826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.578826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.978826 (E_RNA) where: Base-Base interactions energy: -563.645 where: short stacking energy: -226.178 Base-Backbone interact. energy: 0.293 local terms energy: -258.626677 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: -183.600 (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: 421 Temperature: 1.150000 Total energy: -969.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.008155 (E_RNA) where: Base-Base interactions energy: -548.317 where: short stacking energy: -226.856 Base-Backbone interact. energy: -1.433 local terms energy: -239.258015 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -910.501025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.501025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.501025 (E_RNA) where: Base-Base interactions energy: -500.894 where: short stacking energy: -197.522 Base-Backbone interact. energy: -0.762 local terms energy: -228.844213 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -921.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.135554 (E_RNA) where: Base-Base interactions energy: -516.944 where: short stacking energy: -212.012 Base-Backbone interact. energy: -0.103 local terms energy: -219.089099 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -185.400 (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: 421 Temperature: 1.300000 Total energy: -917.266454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.266454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.666454 (E_RNA) where: Base-Base interactions energy: -507.314 where: short stacking energy: -194.389 Base-Backbone interact. energy: -1.018 local terms energy: -225.334325 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -874.937952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.937952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.737952 (E_RNA) where: Base-Base interactions energy: -471.799 where: short stacking energy: -181.061 Base-Backbone interact. energy: -0.867 local terms energy: -215.072248 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1151.543417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.543417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.543417 (E_RNA) where: Base-Base interactions energy: -674.233 where: short stacking energy: -267.449 Base-Backbone interact. energy: -0.193 local terms energy: -297.117911 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1122.335434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.335434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.735434 (E_RNA) where: Base-Base interactions energy: -645.709 where: short stacking energy: -259.298 Base-Backbone interact. energy: 0.506 local terms energy: -293.532580 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1081.984738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.984738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.584738 (E_RNA) where: Base-Base interactions energy: -614.218 where: short stacking energy: -266.501 Base-Backbone interact. energy: 0.098 local terms energy: -282.464665 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1060.583426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.583426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.183426 (E_RNA) where: Base-Base interactions energy: -599.782 where: short stacking energy: -245.304 Base-Backbone interact. energy: -1.596 local terms energy: -273.805749 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1010.042280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.042280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.842280 (E_RNA) where: Base-Base interactions energy: -573.925 where: short stacking energy: -242.074 Base-Backbone interact. energy: -1.020 local terms energy: -247.896835 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -956.492428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.492428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.092428 (E_RNA) where: Base-Base interactions energy: -537.740 where: short stacking energy: -213.525 Base-Backbone interact. energy: 0.522 local terms energy: -233.874088 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -917.384225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.384225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.184225 (E_RNA) where: Base-Base interactions energy: -504.866 where: short stacking energy: -210.974 Base-Backbone interact. energy: 1.806 local terms energy: -227.124322 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -964.014510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.014510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.814510 (E_RNA) where: Base-Base interactions energy: -554.969 where: short stacking energy: -204.523 Base-Backbone interact. energy: -1.275 local terms energy: -220.570273 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -912.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.417641 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -211.369 Base-Backbone interact. energy: -0.815 local terms energy: -223.542125 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -879.195487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.195487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.995487 (E_RNA) where: Base-Base interactions energy: -482.913 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.827 local terms energy: -217.255704 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1141.494582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.494582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.294582 (E_RNA) where: Base-Base interactions energy: -664.122 where: short stacking energy: -282.907 Base-Backbone interact. energy: 1.564 local terms energy: -300.736184 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1127.646526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.646526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.846526 (E_RNA) where: Base-Base interactions energy: -659.694 where: short stacking energy: -266.317 Base-Backbone interact. energy: -1.483 local terms energy: -284.669844 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: -181.800 (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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1083.436454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.436454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.836454 (E_RNA) where: Base-Base interactions energy: -606.868 where: short stacking energy: -262.473 Base-Backbone interact. energy: 5.806 local terms energy: -298.774034 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -76.819 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1027.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.673278 (E_RNA) where: Base-Base interactions energy: -582.900 where: short stacking energy: -245.814 Base-Backbone interact. energy: -2.389 local terms energy: -255.384094 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1008.359525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.359525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.959525 (E_RNA) where: Base-Base interactions energy: -578.523 where: short stacking energy: -237.733 Base-Backbone interact. energy: 1.044 local terms energy: -245.479626 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -965.565918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.565918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.965918 (E_RNA) where: Base-Base interactions energy: -537.912 where: short stacking energy: -223.308 Base-Backbone interact. energy: -1.648 local terms energy: -242.405722 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -933.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.360402 (E_RNA) where: Base-Base interactions energy: -506.405 where: short stacking energy: -192.848 Base-Backbone interact. energy: 0.552 local terms energy: -249.506777 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -947.667530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.667530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.267530 (E_RNA) where: Base-Base interactions energy: -529.200 where: short stacking energy: -195.893 Base-Backbone interact. energy: -0.992 local terms energy: -232.075064 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: -185.400 (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: 423 Temperature: 1.300000 Total energy: -913.957728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.957728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.157728 (E_RNA) where: Base-Base interactions energy: -502.503 where: short stacking energy: -211.898 Base-Backbone interact. energy: -1.495 local terms energy: -228.160247 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -873.837139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.837139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.037139 (E_RNA) where: Base-Base interactions energy: -480.779 where: short stacking energy: -177.304 Base-Backbone interact. energy: 1.689 local terms energy: -221.947283 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1171.772095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.572095 (E_RNA) where: Base-Base interactions energy: -677.754 where: short stacking energy: -293.461 Base-Backbone interact. energy: -0.205 local terms energy: -315.613825 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -81.672 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1123.829513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.829513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.429513 (E_RNA) where: Base-Base interactions energy: -657.304 where: short stacking energy: -260.695 Base-Backbone interact. energy: -1.483 local terms energy: -279.643306 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: -185.400 (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: 424 Temperature: 1.000000 Total energy: -1076.795180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.795180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.395180 (E_RNA) where: Base-Base interactions energy: -593.197 where: short stacking energy: -262.120 Base-Backbone interact. energy: 0.216 local terms energy: -298.414054 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1057.339218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.339218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.139218 (E_RNA) where: Base-Base interactions energy: -604.985 where: short stacking energy: -250.019 Base-Backbone interact. energy: -0.707 local terms energy: -264.447251 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -990.353394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.353394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.953394 (E_RNA) where: Base-Base interactions energy: -552.930 where: short stacking energy: -226.000 Base-Backbone interact. energy: -0.275 local terms energy: -251.748358 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -953.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.303360 (E_RNA) where: Base-Base interactions energy: -511.469 where: short stacking energy: -199.444 Base-Backbone interact. energy: 1.089 local terms energy: -255.923222 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -187.200 (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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -947.805637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.805637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.205637 (E_RNA) where: Base-Base interactions energy: -546.083 where: short stacking energy: -215.945 Base-Backbone interact. energy: 4.243 local terms energy: -222.365474 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -933.065199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.065199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.665199 (E_RNA) where: Base-Base interactions energy: -536.994 where: short stacking energy: -207.404 Base-Backbone interact. energy: 0.310 local terms energy: -210.981028 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -185.400 (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: 424 Temperature: 1.300000 Total energy: -919.816960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.816960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.816960 (E_RNA) where: Base-Base interactions energy: -505.617 where: short stacking energy: -202.650 Base-Backbone interact. energy: -0.088 local terms energy: -234.112551 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -884.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.656971 (E_RNA) where: Base-Base interactions energy: -492.082 where: short stacking energy: -195.184 Base-Backbone interact. energy: 2.405 local terms energy: -212.980542 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1161.136590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.136590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.136590 (E_RNA) where: Base-Base interactions energy: -676.840 where: short stacking energy: -283.587 Base-Backbone interact. energy: -1.786 local terms energy: -302.510421 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1089.998481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.998481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.798481 (E_RNA) where: Base-Base interactions energy: -612.377 where: short stacking energy: -267.708 Base-Backbone interact. energy: -0.578 local terms energy: -289.843891 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1118.873496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.473496 (E_RNA) where: Base-Base interactions energy: -657.402 where: short stacking energy: -272.300 Base-Backbone interact. energy: -0.755 local terms energy: -275.315986 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1041.597707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.597707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.997707 (E_RNA) where: Base-Base interactions energy: -611.971 where: short stacking energy: -255.379 Base-Backbone interact. energy: -0.435 local terms energy: -245.591626 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -68.664 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -997.671893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.671893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.271893 (E_RNA) where: Base-Base interactions energy: -565.044 where: short stacking energy: -231.794 Base-Backbone interact. energy: -0.428 local terms energy: -246.799465 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -964.305395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.305395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.505395 (E_RNA) where: Base-Base interactions energy: -529.132 where: short stacking energy: -213.819 Base-Backbone interact. energy: 1.732 local terms energy: -255.104922 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -966.868975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.868975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.468975 (E_RNA) where: Base-Base interactions energy: -548.383 where: short stacking energy: -221.234 Base-Backbone interact. energy: -0.399 local terms energy: -232.686363 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -909.240570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.240570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.640570 (E_RNA) where: Base-Base interactions energy: -498.053 where: short stacking energy: -185.309 Base-Backbone interact. energy: -0.865 local terms energy: -226.722986 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -902.814792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.814792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.014792 (E_RNA) where: Base-Base interactions energy: -509.780 where: short stacking energy: -193.647 Base-Backbone interact. energy: -0.984 local terms energy: -210.250324 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -860.826300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.826300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.226300 (E_RNA) where: Base-Base interactions energy: -464.047 where: short stacking energy: -169.271 Base-Backbone interact. energy: 2.009 local terms energy: -215.188721 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1161.119503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.119503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.119503 (E_RNA) where: Base-Base interactions energy: -692.840 where: short stacking energy: -277.066 Base-Backbone interact. energy: -0.757 local terms energy: -287.522510 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1110.867425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.867425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.667425 (E_RNA) where: Base-Base interactions energy: -624.800 where: short stacking energy: -272.899 Base-Backbone interact. energy: 0.137 local terms energy: -299.004335 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1111.099609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.099609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.899609 (E_RNA) where: Base-Base interactions energy: -636.311 where: short stacking energy: -257.208 Base-Backbone interact. energy: -0.827 local terms energy: -286.761626 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: -187.200 (S_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: 426 Temperature: 1.050000 Total energy: -1071.518021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.518021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.318021 (E_RNA) where: Base-Base interactions energy: -608.676 where: short stacking energy: -264.632 Base-Backbone interact. energy: -1.066 local terms energy: -283.575977 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -83.770 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1041.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.997733 (E_RNA) where: Base-Base interactions energy: -588.983 where: short stacking energy: -260.002 Base-Backbone interact. energy: -0.496 local terms energy: -268.517985 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -988.968361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.968361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.568361 (E_RNA) where: Base-Base interactions energy: -547.124 where: short stacking energy: -215.199 Base-Backbone interact. energy: -1.442 local terms energy: -255.002346 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -957.986223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.986223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.786223 (E_RNA) where: Base-Base interactions energy: -547.810 where: short stacking energy: -220.030 Base-Backbone interact. energy: -1.459 local terms energy: -239.516884 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -918.143708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.143708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.543708 (E_RNA) where: Base-Base interactions energy: -504.752 where: short stacking energy: -201.484 Base-Backbone interact. energy: 0.179 local terms energy: -229.970688 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -905.575246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.575246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.975246 (E_RNA) where: Base-Base interactions energy: -519.034 where: short stacking energy: -201.235 Base-Backbone interact. energy: 5.757 local terms energy: -208.698502 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -880.735048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.735048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.935048 (E_RNA) where: Base-Base interactions energy: -498.752 where: short stacking energy: -195.321 Base-Backbone interact. energy: -1.426 local terms energy: -198.757334 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1154.501481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.501481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.101481 (E_RNA) where: Base-Base interactions energy: -664.033 where: short stacking energy: -266.971 Base-Backbone interact. energy: -1.240 local terms energy: -312.828055 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1114.214600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.214600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.614600 (E_RNA) where: Base-Base interactions energy: -630.498 where: short stacking energy: -268.047 Base-Backbone interact. energy: 0.614 local terms energy: -300.730723 where: bonds (distance) C4'-P energy: -60.790 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1111.592943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.592943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.392943 (E_RNA) where: Base-Base interactions energy: -649.246 where: short stacking energy: -267.120 Base-Backbone interact. energy: -1.929 local terms energy: -273.217563 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: -187.200 (S_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: 427 Temperature: 1.050000 Total energy: -1035.819286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.819286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.819286 (E_RNA) where: Base-Base interactions energy: -574.224 where: short stacking energy: -244.748 Base-Backbone interact. energy: -1.590 local terms energy: -280.005840 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1047.311133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.311133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.711133 (E_RNA) where: Base-Base interactions energy: -597.180 where: short stacking energy: -246.226 Base-Backbone interact. energy: 1.325 local terms energy: -267.856369 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -978.763304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.763304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.163304 (E_RNA) where: Base-Base interactions energy: -553.955 where: short stacking energy: -215.701 Base-Backbone interact. energy: -2.290 local terms energy: -238.919131 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -911.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.958603 (E_RNA) where: Base-Base interactions energy: -507.530 where: short stacking energy: -192.154 Base-Backbone interact. energy: 3.613 local terms energy: -222.041915 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -946.435012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.435012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.035012 (E_RNA) where: Base-Base interactions energy: -519.638 where: short stacking energy: -203.804 Base-Backbone interact. energy: -1.707 local terms energy: -239.689689 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: -185.400 (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: 427 Temperature: 1.300000 Total energy: -898.175556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.175556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.775556 (E_RNA) where: Base-Base interactions energy: -503.794 where: short stacking energy: -199.267 Base-Backbone interact. energy: -0.159 local terms energy: -208.822236 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -895.498691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.498691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.698691 (E_RNA) where: Base-Base interactions energy: -491.197 where: short stacking energy: -174.237 Base-Backbone interact. energy: -1.397 local terms energy: -221.104562 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1166.741538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.741538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.741538 (E_RNA) where: Base-Base interactions energy: -695.219 where: short stacking energy: -283.916 Base-Backbone interact. energy: -0.544 local terms energy: -290.978981 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1100.932481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.932481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.532481 (E_RNA) where: Base-Base interactions energy: -635.832 where: short stacking energy: -262.148 Base-Backbone interact. energy: -1.778 local terms energy: -277.922544 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -79.598 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1107.596307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.596307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.196307 (E_RNA) where: Base-Base interactions energy: -646.709 where: short stacking energy: -259.323 Base-Backbone interact. energy: -1.068 local terms energy: -274.419214 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1035.149558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.149558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.749558 (E_RNA) where: Base-Base interactions energy: -576.075 where: short stacking energy: -235.890 Base-Backbone interact. energy: 1.401 local terms energy: -275.075883 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -68.258 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1016.356275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.356275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.756275 (E_RNA) where: Base-Base interactions energy: -562.589 where: short stacking energy: -244.843 Base-Backbone interact. energy: 0.045 local terms energy: -270.212294 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -989.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.495271 (E_RNA) where: Base-Base interactions energy: -544.484 where: short stacking energy: -212.152 Base-Backbone interact. energy: -1.264 local terms energy: -261.747351 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -955.866836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.866836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.266836 (E_RNA) where: Base-Base interactions energy: -538.773 where: short stacking energy: -215.883 Base-Backbone interact. energy: -0.048 local terms energy: -233.445309 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -936.047455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.047455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.447455 (E_RNA) where: Base-Base interactions energy: -514.738 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.512 local terms energy: -237.196965 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -878.227815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.227815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.227815 (E_RNA) where: Base-Base interactions energy: -498.948 where: short stacking energy: -205.080 Base-Backbone interact. energy: -1.046 local terms energy: -198.233645 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -851.507341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.507341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.507341 (E_RNA) where: Base-Base interactions energy: -484.265 where: short stacking energy: -184.381 Base-Backbone interact. energy: 7.774 local terms energy: -204.016653 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1158.494787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.494787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.294787 (E_RNA) where: Base-Base interactions energy: -680.290 where: short stacking energy: -283.932 Base-Backbone interact. energy: -0.421 local terms energy: -299.584068 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -68.129 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1123.388315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.388315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.188315 (E_RNA) where: Base-Base interactions energy: -648.296 where: short stacking energy: -254.579 Base-Backbone interact. energy: -0.028 local terms energy: -287.864619 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: -187.200 (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: 429 Temperature: 1.000000 Total energy: -1075.480231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.480231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.080231 (E_RNA) where: Base-Base interactions energy: -598.038 where: short stacking energy: -238.816 Base-Backbone interact. energy: -0.858 local terms energy: -291.185091 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1026.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.225384 (E_RNA) where: Base-Base interactions energy: -567.277 where: short stacking energy: -225.486 Base-Backbone interact. energy: 0.288 local terms energy: -276.235839 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1037.633338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.633338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.433338 (E_RNA) where: Base-Base interactions energy: -569.265 where: short stacking energy: -228.159 Base-Backbone interact. energy: -1.267 local terms energy: -279.901873 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -989.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.829792 (E_RNA) where: Base-Base interactions energy: -548.903 where: short stacking energy: -231.301 Base-Backbone interact. energy: 1.075 local terms energy: -256.001974 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -951.597743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.597743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.797743 (E_RNA) where: Base-Base interactions energy: -540.815 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.517 local terms energy: -228.465440 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -933.862061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.862061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.462061 (E_RNA) where: Base-Base interactions energy: -519.683 where: short stacking energy: -206.214 Base-Backbone interact. energy: 2.047 local terms energy: -230.826271 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -904.372499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.372499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.772499 (E_RNA) where: Base-Base interactions energy: -496.188 where: short stacking energy: -181.107 Base-Backbone interact. energy: 0.939 local terms energy: -225.523632 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -883.630954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.630954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.430954 (E_RNA) where: Base-Base interactions energy: -475.896 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.568 local terms energy: -219.967066 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1180.685465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.685465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.485465 (E_RNA) where: Base-Base interactions energy: -701.221 where: short stacking energy: -297.945 Base-Backbone interact. energy: 0.227 local terms energy: -301.490834 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -85.526 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1118.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.312332 (E_RNA) where: Base-Base interactions energy: -649.525 where: short stacking energy: -265.198 Base-Backbone interact. energy: -0.765 local terms energy: -285.022392 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1075.471316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.871316 (E_RNA) where: Base-Base interactions energy: -615.866 where: short stacking energy: -258.584 Base-Backbone interact. energy: 0.032 local terms energy: -276.037553 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1029.013849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.013849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.413849 (E_RNA) where: Base-Base interactions energy: -594.333 where: short stacking energy: -246.226 Base-Backbone interact. energy: -0.318 local terms energy: -250.762512 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1038.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.873748 (E_RNA) where: Base-Base interactions energy: -583.454 where: short stacking energy: -247.140 Base-Backbone interact. energy: -0.236 local terms energy: -269.183637 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -985.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.506052 (E_RNA) where: Base-Base interactions energy: -573.128 where: short stacking energy: -231.168 Base-Backbone interact. energy: 3.695 local terms energy: -232.073538 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: -183.600 (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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -931.502227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.502227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.502227 (E_RNA) where: Base-Base interactions energy: -512.645 where: short stacking energy: -211.874 Base-Backbone interact. energy: 2.077 local terms energy: -240.934653 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -940.748868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.748868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.948868 (E_RNA) where: Base-Base interactions energy: -524.740 where: short stacking energy: -206.931 Base-Backbone interact. energy: -1.168 local terms energy: -233.041249 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -909.872082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.872082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.472082 (E_RNA) where: Base-Base interactions energy: -509.091 where: short stacking energy: -191.024 Base-Backbone interact. energy: 1.360 local terms energy: -216.741415 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -888.855958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.855958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.255958 (E_RNA) where: Base-Base interactions energy: -492.283 where: short stacking energy: -198.881 Base-Backbone interact. energy: 0.689 local terms energy: -213.661037 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1157.239495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.239495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.239495 (E_RNA) where: Base-Base interactions energy: -667.972 where: short stacking energy: -287.774 Base-Backbone interact. energy: 3.101 local terms energy: -312.368310 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -86.935 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1108.245840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.245840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.045840 (E_RNA) where: Base-Base interactions energy: -618.707 where: short stacking energy: -271.187 Base-Backbone interact. energy: -1.029 local terms energy: -301.310751 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1105.121306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.121306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.721306 (E_RNA) where: Base-Base interactions energy: -626.127 where: short stacking energy: -260.851 Base-Backbone interact. energy: -0.838 local terms energy: -292.757170 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1041.067107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.067107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.467107 (E_RNA) where: Base-Base interactions energy: -582.426 where: short stacking energy: -258.918 Base-Backbone interact. energy: -0.571 local terms energy: -274.470319 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1054.265119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.265119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.465119 (E_RNA) where: Base-Base interactions energy: -591.502 where: short stacking energy: -253.248 Base-Backbone interact. energy: -1.335 local terms energy: -279.628223 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1016.597538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.597538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.797538 (E_RNA) where: Base-Base interactions energy: -572.801 where: short stacking energy: -232.539 Base-Backbone interact. energy: -0.754 local terms energy: -261.242864 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -947.258391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.258391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.858391 (E_RNA) where: Base-Base interactions energy: -542.048 where: short stacking energy: -212.476 Base-Backbone interact. energy: 0.379 local terms energy: -220.188771 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -936.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.681466 (E_RNA) where: Base-Base interactions energy: -509.366 where: short stacking energy: -207.686 Base-Backbone interact. energy: 0.808 local terms energy: -248.123521 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -902.928622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.928622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.728622 (E_RNA) where: Base-Base interactions energy: -508.679 where: short stacking energy: -208.702 Base-Backbone interact. energy: 3.937 local terms energy: -210.986476 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -881.552832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.552832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.952832 (E_RNA) where: Base-Base interactions energy: -496.889 where: short stacking energy: -184.352 Base-Backbone interact. energy: 2.598 local terms energy: -203.661341 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1142.423625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.423625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.423625 (E_RNA) where: Base-Base interactions energy: -670.441 where: short stacking energy: -282.568 Base-Backbone interact. energy: -1.178 local terms energy: -290.804920 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -72.593 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1108.733677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.733677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.333677 (E_RNA) where: Base-Base interactions energy: -634.166 where: short stacking energy: -284.087 Base-Backbone interact. energy: -0.837 local terms energy: -288.331054 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1108.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.722318 (E_RNA) where: Base-Base interactions energy: -644.175 where: short stacking energy: -257.036 Base-Backbone interact. energy: -2.124 local terms energy: -275.423114 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: -187.200 (S_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: 432 Temperature: 1.050000 Total energy: -1049.715640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.715640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.315640 (E_RNA) where: Base-Base interactions energy: -571.516 where: short stacking energy: -249.164 Base-Backbone interact. energy: -0.996 local terms energy: -291.803727 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -78.253 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1033.536283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.936283 (E_RNA) where: Base-Base interactions energy: -600.129 where: short stacking energy: -237.412 Base-Backbone interact. energy: 3.831 local terms energy: -253.638129 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -75.614 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1017.865491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.865491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.265491 (E_RNA) where: Base-Base interactions energy: -580.354 where: short stacking energy: -234.835 Base-Backbone interact. energy: -1.102 local terms energy: -252.809178 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -950.103168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.103168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.303168 (E_RNA) where: Base-Base interactions energy: -527.631 where: short stacking energy: -215.246 Base-Backbone interact. energy: -1.909 local terms energy: -238.762180 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -917.582914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.582914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.982914 (E_RNA) where: Base-Base interactions energy: -516.787 where: short stacking energy: -203.932 Base-Backbone interact. energy: 3.225 local terms energy: -220.421575 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -917.432050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.432050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.832050 (E_RNA) where: Base-Base interactions energy: -519.434 where: short stacking energy: -209.455 Base-Backbone interact. energy: 8.306 local terms energy: -222.703884 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -858.243948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.243948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.843948 (E_RNA) where: Base-Base interactions energy: -477.299 where: short stacking energy: -172.864 Base-Backbone interact. energy: 0.060 local terms energy: -204.605661 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1133.502172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.502172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.102172 (E_RNA) where: Base-Base interactions energy: -656.730 where: short stacking energy: -277.293 Base-Backbone interact. energy: -0.928 local terms energy: -299.443964 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1115.986378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.986378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.786378 (E_RNA) where: Base-Base interactions energy: -653.019 where: short stacking energy: -262.027 Base-Backbone interact. energy: -1.044 local terms energy: -274.722547 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: -187.200 (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: 433 Temperature: 1.000000 Total energy: -1088.437985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.437985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.037985 (E_RNA) where: Base-Base interactions energy: -599.573 where: short stacking energy: -254.362 Base-Backbone interact. energy: -0.698 local terms energy: -302.767236 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1039.277017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.277017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.477017 (E_RNA) where: Base-Base interactions energy: -596.557 where: short stacking energy: -256.199 Base-Backbone interact. energy: -1.427 local terms energy: -259.493297 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1064.051070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.051070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.651070 (E_RNA) where: Base-Base interactions energy: -607.235 where: short stacking energy: -255.344 Base-Backbone interact. energy: -1.067 local terms energy: -270.349060 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -974.727402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.727402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.327402 (E_RNA) where: Base-Base interactions energy: -556.159 where: short stacking energy: -226.893 Base-Backbone interact. energy: -1.863 local terms energy: -231.305869 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -957.889518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.889518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.489518 (E_RNA) where: Base-Base interactions energy: -520.316 where: short stacking energy: -202.133 Base-Backbone interact. energy: 2.927 local terms energy: -255.099874 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -925.253565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.253565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.853565 (E_RNA) where: Base-Base interactions energy: -498.988 where: short stacking energy: -187.720 Base-Backbone interact. energy: -0.024 local terms energy: -240.840926 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -887.208365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.208365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.608365 (E_RNA) where: Base-Base interactions energy: -502.048 where: short stacking energy: -192.370 Base-Backbone interact. energy: -1.003 local terms energy: -200.557112 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -878.362639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.362639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.362639 (E_RNA) where: Base-Base interactions energy: -492.842 where: short stacking energy: -181.848 Base-Backbone interact. energy: -1.541 local terms energy: -203.979541 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1147.644130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.644130 (E_RNA) where: Base-Base interactions energy: -669.636 where: short stacking energy: -281.336 Base-Backbone interact. energy: 0.086 local terms energy: -298.093887 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -67.852 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1137.749068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.749068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.149068 (E_RNA) where: Base-Base interactions energy: -671.951 where: short stacking energy: -273.584 Base-Backbone interact. energy: -0.695 local terms energy: -281.502520 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -77.156 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1107.700871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.700871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.500871 (E_RNA) where: Base-Base interactions energy: -632.445 where: short stacking energy: -267.235 Base-Backbone interact. energy: -0.555 local terms energy: -287.501311 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -62.219 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -79.793 Dist. restrs. and SS energy: -187.200 (S_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: 434 Temperature: 1.050000 Total energy: -1035.010387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.810387 (E_RNA) where: Base-Base interactions energy: -560.380 where: short stacking energy: -242.489 Base-Backbone interact. energy: -0.023 local terms energy: -287.406841 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1047.121182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.121182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.321182 (E_RNA) where: Base-Base interactions energy: -590.899 where: short stacking energy: -247.591 Base-Backbone interact. energy: 0.083 local terms energy: -274.504841 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -978.509048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.509048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.309048 (E_RNA) where: Base-Base interactions energy: -534.029 where: short stacking energy: -211.747 Base-Backbone interact. energy: 1.627 local terms energy: -258.907790 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -61.797 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -988.823335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.823335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.223335 (E_RNA) where: Base-Base interactions energy: -544.900 where: short stacking energy: -223.477 Base-Backbone interact. energy: -2.773 local terms energy: -257.550118 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -918.579368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.579368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.379368 (E_RNA) where: Base-Base interactions energy: -507.099 where: short stacking energy: -195.454 Base-Backbone interact. energy: -0.005 local terms energy: -224.275715 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -901.401506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.401506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.801506 (E_RNA) where: Base-Base interactions energy: -511.235 where: short stacking energy: -188.006 Base-Backbone interact. energy: 6.943 local terms energy: -213.509227 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: -183.600 (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: 434 Temperature: 1.350000 Total energy: -847.679018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.679018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.479018 (E_RNA) where: Base-Base interactions energy: -471.177 where: short stacking energy: -189.662 Base-Backbone interact. energy: -1.928 local terms energy: -205.373966 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1155.723616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.723616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.123616 (E_RNA) where: Base-Base interactions energy: -696.154 where: short stacking energy: -293.812 Base-Backbone interact. energy: 0.038 local terms energy: -285.007482 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1143.705921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.705921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.305921 (E_RNA) where: Base-Base interactions energy: -671.213 where: short stacking energy: -268.995 Base-Backbone interact. energy: 0.531 local terms energy: -287.623552 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: -185.400 (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: 435 Temperature: 1.000000 Total energy: -1089.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.664405 (E_RNA) where: Base-Base interactions energy: -623.850 where: short stacking energy: -256.148 Base-Backbone interact. energy: -0.605 local terms energy: -281.208614 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1036.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.374741 (E_RNA) where: Base-Base interactions energy: -558.211 where: short stacking energy: -226.096 Base-Backbone interact. energy: -0.434 local terms energy: -290.729640 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: -187.200 (S_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: 435 Temperature: 1.100000 Total energy: -1031.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.701547 (E_RNA) where: Base-Base interactions energy: -586.189 where: short stacking energy: -235.083 Base-Backbone interact. energy: 0.189 local terms energy: -258.701391 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -968.930294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.930294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.930294 (E_RNA) where: Base-Base interactions energy: -521.517 where: short stacking energy: -202.082 Base-Backbone interact. energy: 2.750 local terms energy: -270.163161 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -955.886518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.886518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.286518 (E_RNA) where: Base-Base interactions energy: -541.247 where: short stacking energy: -215.123 Base-Backbone interact. energy: 3.064 local terms energy: -234.103342 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -899.834609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.834609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.034609 (E_RNA) where: Base-Base interactions energy: -490.612 where: short stacking energy: -195.675 Base-Backbone interact. energy: 0.395 local terms energy: -227.817849 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -909.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.750216 (E_RNA) where: Base-Base interactions energy: -492.941 where: short stacking energy: -197.066 Base-Backbone interact. energy: -1.263 local terms energy: -228.545829 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -863.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.884417 (E_RNA) where: Base-Base interactions energy: -491.983 where: short stacking energy: -195.994 Base-Backbone interact. energy: -0.597 local terms energy: -194.304155 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1146.239233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.239233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.039233 (E_RNA) where: Base-Base interactions energy: -667.423 where: short stacking energy: -261.620 Base-Backbone interact. energy: -1.051 local terms energy: -290.565284 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -73.805 Dist. restrs. and SS energy: -187.200 (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: 436 Temperature: 0.950000 Total energy: -1149.303013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.303013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.303013 (E_RNA) where: Base-Base interactions energy: -676.868 where: short stacking energy: -279.543 Base-Backbone interact. energy: -0.950 local terms energy: -291.485123 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1093.928562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.928562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.528562 (E_RNA) where: Base-Base interactions energy: -629.196 where: short stacking energy: -254.124 Base-Backbone interact. energy: 6.126 local terms energy: -285.458598 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -74.639 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1037.077662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.077662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.477662 (E_RNA) where: Base-Base interactions energy: -562.738 where: short stacking energy: -224.930 Base-Backbone interact. energy: -0.997 local terms energy: -289.742906 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -998.077128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.077128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.677128 (E_RNA) where: Base-Base interactions energy: -564.831 where: short stacking energy: -215.619 Base-Backbone interact. energy: -2.158 local terms energy: -245.688277 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -987.463042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.463042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.863042 (E_RNA) where: Base-Base interactions energy: -547.946 where: short stacking energy: -231.079 Base-Backbone interact. energy: -0.533 local terms energy: -255.383723 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -945.140634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.140634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.740634 (E_RNA) where: Base-Base interactions energy: -529.495 where: short stacking energy: -212.438 Base-Backbone interact. energy: -0.698 local terms energy: -229.548051 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -903.737746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.737746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.337746 (E_RNA) where: Base-Base interactions energy: -514.812 where: short stacking energy: -190.738 Base-Backbone interact. energy: -0.792 local terms energy: -202.733680 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -903.420050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.420050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.220050 (E_RNA) where: Base-Base interactions energy: -520.979 where: short stacking energy: -218.605 Base-Backbone interact. energy: 0.616 local terms energy: -195.857323 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -840.816518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.816518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.016518 (E_RNA) where: Base-Base interactions energy: -466.546 where: short stacking energy: -179.695 Base-Backbone interact. energy: -1.393 local terms energy: -200.077370 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1155.393885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.393885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.193885 (E_RNA) where: Base-Base interactions energy: -679.897 where: short stacking energy: -272.510 Base-Backbone interact. energy: -0.376 local terms energy: -287.920747 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -187.200 (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: 437 Temperature: 0.950000 Total energy: -1123.820538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.820538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.620538 (E_RNA) where: Base-Base interactions energy: -658.953 where: short stacking energy: -265.265 Base-Backbone interact. energy: -2.262 local terms energy: -284.405885 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: -178.200 (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: 437 Temperature: 1.000000 Total energy: -1083.329580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.329580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.729580 (E_RNA) where: Base-Base interactions energy: -628.336 where: short stacking energy: -266.084 Base-Backbone interact. energy: -0.531 local terms energy: -270.862376 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1060.279522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.279522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.879522 (E_RNA) where: Base-Base interactions energy: -603.720 where: short stacking energy: -242.382 Base-Backbone interact. energy: -0.565 local terms energy: -270.594673 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1047.394423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.394423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.794423 (E_RNA) where: Base-Base interactions energy: -594.756 where: short stacking energy: -226.013 Base-Backbone interact. energy: 0.135 local terms energy: -269.173892 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1010.883899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.883899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.683899 (E_RNA) where: Base-Base interactions energy: -574.549 where: short stacking energy: -231.535 Base-Backbone interact. energy: -0.022 local terms energy: -249.113032 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -69.341 Dist. restrs. and SS energy: -187.200 (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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -945.771974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.771974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.971974 (E_RNA) where: Base-Base interactions energy: -528.729 where: short stacking energy: -207.310 Base-Backbone interact. energy: -0.892 local terms energy: -234.350815 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -915.019514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.019514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.219514 (E_RNA) where: Base-Base interactions energy: -518.597 where: short stacking energy: -205.593 Base-Backbone interact. energy: -1.250 local terms energy: -213.372437 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -918.833606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.833606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.433606 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -196.113 Base-Backbone interact. energy: -0.538 local terms energy: -232.142106 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -856.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.129701 (E_RNA) where: Base-Base interactions energy: -483.193 where: short stacking energy: -197.025 Base-Backbone interact. energy: 0.068 local terms energy: -197.003989 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1148.548108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.548108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.348108 (E_RNA) where: Base-Base interactions energy: -662.956 where: short stacking energy: -276.449 Base-Backbone interact. energy: -1.004 local terms energy: -297.387851 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -187.200 (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: 438 Temperature: 0.950000 Total energy: -1128.633708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.633708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.633708 (E_RNA) where: Base-Base interactions energy: -660.560 where: short stacking energy: -265.099 Base-Backbone interact. energy: -0.210 local terms energy: -287.863769 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1058.828834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.828834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.428834 (E_RNA) where: Base-Base interactions energy: -606.205 where: short stacking energy: -254.608 Base-Backbone interact. energy: 1.837 local terms energy: -269.060573 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1058.518439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.518439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.318439 (E_RNA) where: Base-Base interactions energy: -592.631 where: short stacking energy: -251.777 Base-Backbone interact. energy: -0.834 local terms energy: -277.854182 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: -187.200 (S_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: 438 Temperature: 1.100000 Total energy: -1022.614671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.614671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.014671 (E_RNA) where: Base-Base interactions energy: -576.314 where: short stacking energy: -240.472 Base-Backbone interact. energy: -0.198 local terms energy: -262.503067 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: -183.600 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1004.937338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.937338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.137338 (E_RNA) where: Base-Base interactions energy: -560.905 where: short stacking energy: -228.481 Base-Backbone interact. energy: -0.002 local terms energy: -262.230063 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -964.232874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.232874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.032874 (E_RNA) where: Base-Base interactions energy: -543.145 where: short stacking energy: -225.655 Base-Backbone interact. energy: 1.856 local terms energy: -244.743470 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -900.897761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.897761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.497761 (E_RNA) where: Base-Base interactions energy: -502.123 where: short stacking energy: -194.043 Base-Backbone interact. energy: 1.635 local terms energy: -215.009683 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: -185.400 (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: 438 Temperature: 1.300000 Total energy: -903.504155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.504155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904155 (E_RNA) where: Base-Base interactions energy: -499.577 where: short stacking energy: -188.920 Base-Backbone interact. energy: 2.205 local terms energy: -222.531803 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: -183.600 (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: 438 Temperature: 1.350000 Total energy: -893.753852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.753852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.153852 (E_RNA) where: Base-Base interactions energy: -483.843 where: short stacking energy: -193.164 Base-Backbone interact. energy: -1.102 local terms energy: -225.208790 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -62.439 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1164.177665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.177665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.977665 (E_RNA) where: Base-Base interactions energy: -687.522 where: short stacking energy: -279.714 Base-Backbone interact. energy: -0.358 local terms energy: -289.098317 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -76.571 Dist. restrs. and SS energy: -187.200 (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: 439 Temperature: 0.950000 Total energy: -1113.631511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.631511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.231511 (E_RNA) where: Base-Base interactions energy: -633.062 where: short stacking energy: -266.987 Base-Backbone interact. energy: -2.022 local terms energy: -302.147112 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1059.559771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.559771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.959771 (E_RNA) where: Base-Base interactions energy: -610.170 where: short stacking energy: -253.822 Base-Backbone interact. energy: 2.491 local terms energy: -268.281139 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: -183.600 (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: 439 Temperature: 1.050000 Total energy: -1067.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.354794 (E_RNA) where: Base-Base interactions energy: -605.099 where: short stacking energy: -253.834 Base-Backbone interact. energy: -1.448 local terms energy: -275.808042 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1024.979300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.979300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.579300 (E_RNA) where: Base-Base interactions energy: -590.152 where: short stacking energy: -240.076 Base-Backbone interact. energy: 0.758 local terms energy: -250.185213 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1002.914823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.914823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.114823 (E_RNA) where: Base-Base interactions energy: -563.661 where: short stacking energy: -233.455 Base-Backbone interact. energy: -0.694 local terms energy: -256.759707 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -964.591855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.591855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.791855 (E_RNA) where: Base-Base interactions energy: -530.917 where: short stacking energy: -216.556 Base-Backbone interact. energy: -2.181 local terms energy: -249.693392 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -913.000496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.000496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.200496 (E_RNA) where: Base-Base interactions energy: -511.418 where: short stacking energy: -193.417 Base-Backbone interact. energy: -1.813 local terms energy: -217.969747 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -903.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.526058 (E_RNA) where: Base-Base interactions energy: -496.216 where: short stacking energy: -193.459 Base-Backbone interact. energy: 0.768 local terms energy: -221.077841 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -858.501482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.501482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.901482 (E_RNA) where: Base-Base interactions energy: -479.527 where: short stacking energy: -185.955 Base-Backbone interact. energy: -0.731 local terms energy: -194.644349 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1154.543450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.543450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.143450 (E_RNA) where: Base-Base interactions energy: -669.116 where: short stacking energy: -264.886 Base-Backbone interact. energy: -0.815 local terms energy: -299.211932 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1132.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.464363 (E_RNA) where: Base-Base interactions energy: -668.490 where: short stacking energy: -275.624 Base-Backbone interact. energy: -0.867 local terms energy: -285.108040 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -73.254 Dist. restrs. and SS energy: -178.200 (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: 440 Temperature: 1.000000 Total energy: -1088.397677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.397677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.597677 (E_RNA) where: Base-Base interactions energy: -632.735 where: short stacking energy: -254.671 Base-Backbone interact. energy: 0.664 local terms energy: -274.526518 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1037.871238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.871238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.271238 (E_RNA) where: Base-Base interactions energy: -588.818 where: short stacking energy: -244.646 Base-Backbone interact. energy: -0.526 local terms energy: -264.927996 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1023.769982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.969982 (E_RNA) where: Base-Base interactions energy: -584.249 where: short stacking energy: -231.201 Base-Backbone interact. energy: -0.755 local terms energy: -256.965706 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1010.707549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.707549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.907549 (E_RNA) where: Base-Base interactions energy: -572.542 where: short stacking energy: -247.120 Base-Backbone interact. energy: 0.484 local terms energy: -256.850262 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -956.893687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.893687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.893687 (E_RNA) where: Base-Base interactions energy: -537.821 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.622 local terms energy: -238.450705 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -930.066115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.066115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.066115 (E_RNA) where: Base-Base interactions energy: -539.348 where: short stacking energy: -212.612 Base-Backbone interact. energy: 0.840 local terms energy: -211.558277 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -892.422496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.422496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.822496 (E_RNA) where: Base-Base interactions energy: -498.091 where: short stacking energy: -186.926 Base-Backbone interact. energy: 2.032 local terms energy: -212.764088 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: -183.600 (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: 440 Temperature: 1.350000 Total energy: -880.331865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.331865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.731865 (E_RNA) where: Base-Base interactions energy: -482.760 where: short stacking energy: -186.051 Base-Backbone interact. energy: -0.048 local terms energy: -213.924345 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1156.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.193435 (E_RNA) where: Base-Base interactions energy: -681.099 where: short stacking energy: -280.248 Base-Backbone interact. energy: -1.274 local terms energy: -288.820690 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -81.635 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1119.481940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.481940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.681940 (E_RNA) where: Base-Base interactions energy: -661.249 where: short stacking energy: -264.186 Base-Backbone interact. energy: -0.184 local terms energy: -285.249491 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -172.800 (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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1084.985939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.985939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.585939 (E_RNA) where: Base-Base interactions energy: -639.032 where: short stacking energy: -267.014 Base-Backbone interact. energy: -0.746 local terms energy: -259.807778 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1028.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.979164 (E_RNA) where: Base-Base interactions energy: -566.535 where: short stacking energy: -228.564 Base-Backbone interact. energy: -2.015 local terms energy: -278.429638 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1034.812386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.812386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.212386 (E_RNA) where: Base-Base interactions energy: -584.459 where: short stacking energy: -242.744 Base-Backbone interact. energy: 1.137 local terms energy: -267.890238 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1009.571854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.571854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.971854 (E_RNA) where: Base-Base interactions energy: -569.938 where: short stacking energy: -234.847 Base-Backbone interact. energy: -0.767 local terms energy: -255.266523 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -946.488814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.488814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.088814 (E_RNA) where: Base-Base interactions energy: -534.117 where: short stacking energy: -201.231 Base-Backbone interact. energy: -1.287 local terms energy: -225.685134 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -944.612319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.612319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.212319 (E_RNA) where: Base-Base interactions energy: -513.312 where: short stacking energy: -206.317 Base-Backbone interact. energy: -0.146 local terms energy: -245.754119 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -897.709046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.709046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.309046 (E_RNA) where: Base-Base interactions energy: -486.035 where: short stacking energy: -188.140 Base-Backbone interact. energy: -0.498 local terms energy: -225.775820 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -891.935569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.935569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.535569 (E_RNA) where: Base-Base interactions energy: -500.046 where: short stacking energy: -182.526 Base-Backbone interact. energy: 1.653 local terms energy: -208.142834 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1154.732123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.732123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.332123 (E_RNA) where: Base-Base interactions energy: -669.852 where: short stacking energy: -276.648 Base-Backbone interact. energy: 1.303 local terms energy: -300.783237 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -81.043 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1124.509743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.509743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.109743 (E_RNA) where: Base-Base interactions energy: -659.005 where: short stacking energy: -277.102 Base-Backbone interact. energy: 0.098 local terms energy: -289.203008 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: -176.400 (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: 442 Temperature: 1.000000 Total energy: -1109.521441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.521441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.121441 (E_RNA) where: Base-Base interactions energy: -632.255 where: short stacking energy: -258.865 Base-Backbone interact. energy: -1.103 local terms energy: -290.763583 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1072.059680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.059680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.659680 (E_RNA) where: Base-Base interactions energy: -600.003 where: short stacking energy: -255.033 Base-Backbone interact. energy: -0.088 local terms energy: -286.568788 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1015.039602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.039602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.039602 (E_RNA) where: Base-Base interactions energy: -582.066 where: short stacking energy: -228.431 Base-Backbone interact. energy: -1.041 local terms energy: -251.932337 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1024.340863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.340863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.540863 (E_RNA) where: Base-Base interactions energy: -579.859 where: short stacking energy: -242.950 Base-Backbone interact. energy: 1.629 local terms energy: -264.311267 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -947.872078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.872078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.672078 (E_RNA) where: Base-Base interactions energy: -538.570 where: short stacking energy: -203.233 Base-Backbone interact. energy: -2.868 local terms energy: -219.233887 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -943.541494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.541494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.741494 (E_RNA) where: Base-Base interactions energy: -529.628 where: short stacking energy: -212.182 Base-Backbone interact. energy: -0.582 local terms energy: -231.531654 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -920.571415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.571415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.771415 (E_RNA) where: Base-Base interactions energy: -511.710 where: short stacking energy: -201.281 Base-Backbone interact. energy: -2.149 local terms energy: -224.912967 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -889.839820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.839820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.439820 (E_RNA) where: Base-Base interactions energy: -492.651 where: short stacking energy: -198.063 Base-Backbone interact. energy: 0.297 local terms energy: -221.085821 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1155.987005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.987005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.587005 (E_RNA) where: Base-Base interactions energy: -673.683 where: short stacking energy: -271.958 Base-Backbone interact. energy: -1.095 local terms energy: -295.808800 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1125.727438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.727438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.327438 (E_RNA) where: Base-Base interactions energy: -641.240 where: short stacking energy: -277.312 Base-Backbone interact. energy: -0.834 local terms energy: -298.254204 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1111.600062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.600062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.800062 (E_RNA) where: Base-Base interactions energy: -640.689 where: short stacking energy: -270.022 Base-Backbone interact. energy: -0.634 local terms energy: -288.476748 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1043.001705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.001705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.601705 (E_RNA) where: Base-Base interactions energy: -603.705 where: short stacking energy: -251.824 Base-Backbone interact. energy: 1.798 local terms energy: -255.693924 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1041.899849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.899849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.499849 (E_RNA) where: Base-Base interactions energy: -591.621 where: short stacking energy: -250.750 Base-Backbone interact. energy: -0.527 local terms energy: -264.351548 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -75.749 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1023.734380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.734380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.934380 (E_RNA) where: Base-Base interactions energy: -573.141 where: short stacking energy: -243.186 Base-Backbone interact. energy: -0.154 local terms energy: -268.639869 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -943.168296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.168296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.368296 (E_RNA) where: Base-Base interactions energy: -543.400 where: short stacking energy: -210.916 Base-Backbone interact. energy: 3.982 local terms energy: -221.950057 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -928.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.480403 (E_RNA) where: Base-Base interactions energy: -522.261 where: short stacking energy: -206.160 Base-Backbone interact. energy: 0.958 local terms energy: -222.177362 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -905.308549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.308549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.708549 (E_RNA) where: Base-Base interactions energy: -507.626 where: short stacking energy: -202.028 Base-Backbone interact. energy: 0.825 local terms energy: -223.906749 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -55.877 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: -174.600 (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: 443 Temperature: 1.350000 Total energy: -903.222202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.222202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.622202 (E_RNA) where: Base-Base interactions energy: -490.102 where: short stacking energy: -193.728 Base-Backbone interact. energy: 0.779 local terms energy: -230.299799 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1154.423613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.423613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.823613 (E_RNA) where: Base-Base interactions energy: -661.073 where: short stacking energy: -269.159 Base-Backbone interact. energy: -0.644 local terms energy: -309.106374 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1098.333011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.333011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.933011 (E_RNA) where: Base-Base interactions energy: -639.049 where: short stacking energy: -267.280 Base-Backbone interact. energy: -0.375 local terms energy: -273.509542 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1112.614268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.614268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.614268 (E_RNA) where: Base-Base interactions energy: -650.223 where: short stacking energy: -271.269 Base-Backbone interact. energy: -1.496 local terms energy: -280.895589 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1045.389663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.389663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.989663 (E_RNA) where: Base-Base interactions energy: -593.919 where: short stacking energy: -246.711 Base-Backbone interact. energy: -0.246 local terms energy: -265.824456 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1026.493698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.493698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.093698 (E_RNA) where: Base-Base interactions energy: -585.105 where: short stacking energy: -231.952 Base-Backbone interact. energy: 4.960 local terms energy: -260.949344 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -999.264206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.264206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.664206 (E_RNA) where: Base-Base interactions energy: -575.942 where: short stacking energy: -235.735 Base-Backbone interact. energy: -0.359 local terms energy: -239.363697 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -954.037660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.037660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.837660 (E_RNA) where: Base-Base interactions energy: -540.532 where: short stacking energy: -228.238 Base-Backbone interact. energy: 3.336 local terms energy: -238.641986 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -936.285416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.285416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.885416 (E_RNA) where: Base-Base interactions energy: -521.448 where: short stacking energy: -188.643 Base-Backbone interact. energy: 1.212 local terms energy: -230.649619 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -891.518642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.518642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.918642 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -196.708 Base-Backbone interact. energy: -1.314 local terms energy: -215.402162 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: -174.600 (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: 444 Temperature: 1.350000 Total energy: -887.832763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.832763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.432763 (E_RNA) where: Base-Base interactions energy: -489.387 where: short stacking energy: -189.065 Base-Backbone interact. energy: -1.433 local terms energy: -211.612985 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1154.019272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.019272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.819272 (E_RNA) where: Base-Base interactions energy: -669.573 where: short stacking energy: -277.985 Base-Backbone interact. energy: -0.489 local terms energy: -296.757801 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -83.043 Dist. restrs. and SS energy: -187.200 (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: 445 Temperature: 0.950000 Total energy: -1122.535495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.335495 (E_RNA) where: Base-Base interactions energy: -641.989 where: short stacking energy: -268.206 Base-Backbone interact. energy: -1.241 local terms energy: -301.105903 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -77.714 Dist. restrs. and SS energy: -178.200 (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: 445 Temperature: 1.000000 Total energy: -1091.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.536566 (E_RNA) where: Base-Base interactions energy: -634.601 where: short stacking energy: -241.047 Base-Backbone interact. energy: -2.109 local terms energy: -269.826750 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1036.376942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.376942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.776942 (E_RNA) where: Base-Base interactions energy: -584.889 where: short stacking energy: -254.209 Base-Backbone interact. energy: -0.620 local terms energy: -267.268031 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1034.324663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.324663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.124663 (E_RNA) where: Base-Base interactions energy: -577.197 where: short stacking energy: -237.895 Base-Backbone interact. energy: 0.163 local terms energy: -270.090805 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -963.296308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.296308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.696308 (E_RNA) where: Base-Base interactions energy: -524.797 where: short stacking energy: -203.689 Base-Backbone interact. energy: -1.132 local terms energy: -253.767502 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -985.008634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.008634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.008634 (E_RNA) where: Base-Base interactions energy: -558.800 where: short stacking energy: -233.129 Base-Backbone interact. energy: 2.191 local terms energy: -248.400387 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -917.528454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.528454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.928454 (E_RNA) where: Base-Base interactions energy: -495.002 where: short stacking energy: -201.958 Base-Backbone interact. energy: -2.119 local terms energy: -236.807001 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -909.907460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.907460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.507460 (E_RNA) where: Base-Base interactions energy: -507.683 where: short stacking energy: -196.425 Base-Backbone interact. energy: -2.159 local terms energy: -214.665239 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -876.437225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.437225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.637225 (E_RNA) where: Base-Base interactions energy: -492.299 where: short stacking energy: -200.831 Base-Backbone interact. energy: -0.671 local terms energy: -201.667537 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1163.670754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.670754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.270754 (E_RNA) where: Base-Base interactions energy: -665.331 where: short stacking energy: -275.330 Base-Backbone interact. energy: -0.529 local terms energy: -312.410485 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -80.115 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1112.625323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.625323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.225323 (E_RNA) where: Base-Base interactions energy: -661.373 where: short stacking energy: -281.324 Base-Backbone interact. energy: 5.283 local terms energy: -280.134810 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: -176.400 (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: 446 Temperature: 1.000000 Total energy: -1092.995538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.995538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.795538 (E_RNA) where: Base-Base interactions energy: -619.507 where: short stacking energy: -252.823 Base-Backbone interact. energy: -0.433 local terms energy: -285.855978 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1049.886206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.886206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.486206 (E_RNA) where: Base-Base interactions energy: -584.623 where: short stacking energy: -243.791 Base-Backbone interact. energy: -3.107 local terms energy: -276.756400 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1029.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.120281 (E_RNA) where: Base-Base interactions energy: -593.778 where: short stacking energy: -243.709 Base-Backbone interact. energy: 2.227 local terms energy: -250.569108 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -978.066468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.066468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.666468 (E_RNA) where: Base-Base interactions energy: -552.743 where: short stacking energy: -219.995 Base-Backbone interact. energy: -0.652 local terms energy: -239.271723 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -999.194279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.194279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.794279 (E_RNA) where: Base-Base interactions energy: -554.262 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.998 local terms energy: -258.533555 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -71.016 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -904.093171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.093171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.693171 (E_RNA) where: Base-Base interactions energy: -503.215 where: short stacking energy: -192.338 Base-Backbone interact. energy: -0.443 local terms energy: -215.035637 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -911.869028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.869028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.069028 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -198.062 Base-Backbone interact. energy: -1.519 local terms energy: -224.986763 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -862.148500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.148500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.748500 (E_RNA) where: Base-Base interactions energy: -493.660 where: short stacking energy: -195.690 Base-Backbone interact. energy: 1.587 local terms energy: -193.675480 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1173.601989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.201989 (E_RNA) where: Base-Base interactions energy: -681.137 where: short stacking energy: -284.280 Base-Backbone interact. energy: 0.597 local terms energy: -307.662002 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -86.653 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1111.245281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.245281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.845281 (E_RNA) where: Base-Base interactions energy: -631.138 where: short stacking energy: -256.999 Base-Backbone interact. energy: -1.139 local terms energy: -293.567540 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1086.567335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.967335 (E_RNA) where: Base-Base interactions energy: -653.754 where: short stacking energy: -266.390 Base-Backbone interact. energy: 0.576 local terms energy: -258.789261 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1053.919651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.919651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.519651 (E_RNA) where: Base-Base interactions energy: -592.351 where: short stacking energy: -240.935 Base-Backbone interact. energy: 0.062 local terms energy: -276.230770 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1007.540685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.540685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.940685 (E_RNA) where: Base-Base interactions energy: -555.232 where: short stacking energy: -234.750 Base-Backbone interact. energy: 0.142 local terms energy: -268.849999 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1013.381667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.381667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.781667 (E_RNA) where: Base-Base interactions energy: -562.843 where: short stacking energy: -220.267 Base-Backbone interact. energy: -0.881 local terms energy: -266.057691 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -953.966195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.966195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.366195 (E_RNA) where: Base-Base interactions energy: -528.628 where: short stacking energy: -203.478 Base-Backbone interact. energy: -2.424 local terms energy: -239.314961 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -932.145383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.145383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.745383 (E_RNA) where: Base-Base interactions energy: -532.955 where: short stacking energy: -206.174 Base-Backbone interact. energy: 4.544 local terms energy: -218.335085 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -897.763958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.763958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.363958 (E_RNA) where: Base-Base interactions energy: -497.403 where: short stacking energy: -193.978 Base-Backbone interact. energy: -0.187 local terms energy: -214.773588 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -891.153520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.153520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.753520 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -191.650 Base-Backbone interact. energy: 3.747 local terms energy: -206.919571 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1173.803265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.803265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.403265 (E_RNA) where: Base-Base interactions energy: -687.141 where: short stacking energy: -279.525 Base-Backbone interact. energy: -0.774 local terms energy: -300.487965 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -81.003 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1112.956646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.956646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.556646 (E_RNA) where: Base-Base interactions energy: -642.375 where: short stacking energy: -261.331 Base-Backbone interact. energy: -0.496 local terms energy: -284.686402 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1074.122155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.122155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.922155 (E_RNA) where: Base-Base interactions energy: -621.381 where: short stacking energy: -267.082 Base-Backbone interact. energy: -0.725 local terms energy: -264.816068 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: -187.200 (S_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: 448 Temperature: 1.050000 Total energy: -1060.381476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.381476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.381476 (E_RNA) where: Base-Base interactions energy: -632.674 where: short stacking energy: -239.838 Base-Backbone interact. energy: -2.189 local terms energy: -245.517772 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1022.677678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.677678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.277678 (E_RNA) where: Base-Base interactions energy: -565.513 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.563 local terms energy: -271.201822 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -985.858151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.858151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.258151 (E_RNA) where: Base-Base interactions energy: -548.675 where: short stacking energy: -223.410 Base-Backbone interact. energy: 2.878 local terms energy: -256.460957 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -942.689898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.689898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.089898 (E_RNA) where: Base-Base interactions energy: -522.906 where: short stacking energy: -211.996 Base-Backbone interact. energy: -0.784 local terms energy: -235.400085 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -918.771678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.771678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.371678 (E_RNA) where: Base-Base interactions energy: -498.668 where: short stacking energy: -206.737 Base-Backbone interact. energy: 1.722 local terms energy: -245.425906 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -908.357662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.357662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.357662 (E_RNA) where: Base-Base interactions energy: -508.416 where: short stacking energy: -203.081 Base-Backbone interact. energy: -1.829 local terms energy: -218.112900 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -903.652335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.652335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.652335 (E_RNA) where: Base-Base interactions energy: -514.529 where: short stacking energy: -209.398 Base-Backbone interact. energy: 2.791 local terms energy: -211.914171 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1182.928321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.928321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.528321 (E_RNA) where: Base-Base interactions energy: -693.516 where: short stacking energy: -288.934 Base-Backbone interact. energy: -1.226 local terms energy: -302.786199 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -83.052 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1106.665026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.665026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.065026 (E_RNA) where: Base-Base interactions energy: -642.960 where: short stacking energy: -249.698 Base-Backbone interact. energy: -1.871 local terms energy: -278.234362 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1077.004091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.004091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.604091 (E_RNA) where: Base-Base interactions energy: -616.923 where: short stacking energy: -236.920 Base-Backbone interact. energy: -1.433 local terms energy: -273.248085 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1058.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.953062 (E_RNA) where: Base-Base interactions energy: -626.050 where: short stacking energy: -239.717 Base-Backbone interact. energy: -0.399 local terms energy: -252.503225 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1053.452566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.452566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.652566 (E_RNA) where: Base-Base interactions energy: -603.695 where: short stacking energy: -237.940 Base-Backbone interact. energy: -0.554 local terms energy: -267.402919 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -971.810187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.810187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.210187 (E_RNA) where: Base-Base interactions energy: -547.483 where: short stacking energy: -231.551 Base-Backbone interact. energy: -2.042 local terms energy: -238.685994 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -934.316364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.316364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.916364 (E_RNA) where: Base-Base interactions energy: -515.413 where: short stacking energy: -200.447 Base-Backbone interact. energy: -0.817 local terms energy: -232.686387 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -922.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.239063 (E_RNA) where: Base-Base interactions energy: -507.906 where: short stacking energy: -198.753 Base-Backbone interact. energy: -1.773 local terms energy: -229.560348 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -906.087160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.087160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.887160 (E_RNA) where: Base-Base interactions energy: -497.448 where: short stacking energy: -180.149 Base-Backbone interact. energy: 0.000 local terms energy: -230.439401 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -886.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.912592 (E_RNA) where: Base-Base interactions energy: -501.643 where: short stacking energy: -189.277 Base-Backbone interact. energy: 6.446 local terms energy: -207.715329 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1167.604020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.604020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.404020 (E_RNA) where: Base-Base interactions energy: -675.476 where: short stacking energy: -275.280 Base-Backbone interact. energy: -0.363 local terms energy: -304.565211 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -84.916 Dist. restrs. and SS energy: -187.200 (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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1104.058429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.058429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.858429 (E_RNA) where: Base-Base interactions energy: -645.053 where: short stacking energy: -269.513 Base-Backbone interact. energy: 3.823 local terms energy: -275.628520 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1100.130083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.130083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.930083 (E_RNA) where: Base-Base interactions energy: -653.369 where: short stacking energy: -264.692 Base-Backbone interact. energy: -1.533 local terms energy: -267.027404 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -178.200 (S_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: 450 Temperature: 1.050000 Total energy: -1046.261811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.261811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.061811 (E_RNA) where: Base-Base interactions energy: -598.408 where: short stacking energy: -236.531 Base-Backbone interact. energy: -0.634 local terms energy: -260.020009 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -187.200 (S_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: 450 Temperature: 1.100000 Total energy: -1045.604458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.604458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004458 (E_RNA) where: Base-Base interactions energy: -580.505 where: short stacking energy: -242.116 Base-Backbone interact. energy: -1.499 local terms energy: -280.001131 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -988.747939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.747939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.347939 (E_RNA) where: Base-Base interactions energy: -535.094 where: short stacking energy: -227.630 Base-Backbone interact. energy: -0.796 local terms energy: -267.457108 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -59.497 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -922.843414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.843414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.243414 (E_RNA) where: Base-Base interactions energy: -515.476 where: short stacking energy: -207.369 Base-Backbone interact. energy: -0.564 local terms energy: -223.203790 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -927.315538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.315538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.315538 (E_RNA) where: Base-Base interactions energy: -501.330 where: short stacking energy: -203.678 Base-Backbone interact. energy: 0.014 local terms energy: -245.999786 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -876.555445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.555445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.155445 (E_RNA) where: Base-Base interactions energy: -488.140 where: short stacking energy: -186.571 Base-Backbone interact. energy: -1.582 local terms energy: -210.433083 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -893.528212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.528212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.928212 (E_RNA) where: Base-Base interactions energy: -493.226 where: short stacking energy: -189.241 Base-Backbone interact. energy: -2.470 local terms energy: -214.231481 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1153.333384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.333384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.133384 (E_RNA) where: Base-Base interactions energy: -665.044 where: short stacking energy: -274.064 Base-Backbone interact. energy: -1.188 local terms energy: -299.901379 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -83.712 Dist. restrs. and SS energy: -187.200 (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: 451 Temperature: 0.950000 Total energy: -1114.862422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.862422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.662422 (E_RNA) where: Base-Base interactions energy: -656.478 where: short stacking energy: -249.396 Base-Backbone interact. energy: -0.434 local terms energy: -279.750320 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: -178.200 (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: 451 Temperature: 1.000000 Total energy: -1067.536976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.536976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.736976 (E_RNA) where: Base-Base interactions energy: -603.899 where: short stacking energy: -256.404 Base-Backbone interact. energy: -1.178 local terms energy: -280.660486 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1065.162231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.762231 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -253.448 Base-Backbone interact. energy: 0.479 local terms energy: -276.740140 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1020.518202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.518202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.918202 (E_RNA) where: Base-Base interactions energy: -575.248 where: short stacking energy: -239.790 Base-Backbone interact. energy: 0.770 local terms energy: -262.440183 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -974.354083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.354083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.354083 (E_RNA) where: Base-Base interactions energy: -527.115 where: short stacking energy: -205.327 Base-Backbone interact. energy: 0.886 local terms energy: -268.124355 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: -180.000 (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: 451 Temperature: 1.200000 Total energy: -941.653678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.653678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.253678 (E_RNA) where: Base-Base interactions energy: -526.500 where: short stacking energy: -209.873 Base-Backbone interact. energy: 0.604 local terms energy: -230.358039 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -904.229266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.229266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.229266 (E_RNA) where: Base-Base interactions energy: -498.895 where: short stacking energy: -185.903 Base-Backbone interact. energy: 0.085 local terms energy: -225.419256 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -883.179874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.179874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.179874 (E_RNA) where: Base-Base interactions energy: -498.508 where: short stacking energy: -187.073 Base-Backbone interact. energy: 3.441 local terms energy: -208.113348 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -868.088782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.088782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.488782 (E_RNA) where: Base-Base interactions energy: -482.569 where: short stacking energy: -183.057 Base-Backbone interact. energy: -1.196 local terms energy: -200.723949 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1143.806793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.806793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.606793 (E_RNA) where: Base-Base interactions energy: -668.412 where: short stacking energy: -266.076 Base-Backbone interact. energy: 3.229 local terms energy: -291.424202 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: -187.200 (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: 452 Temperature: 0.950000 Total energy: -1113.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.854378 (E_RNA) where: Base-Base interactions energy: -655.713 where: short stacking energy: -265.316 Base-Backbone interact. energy: -1.496 local terms energy: -277.645402 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: -178.200 (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: 452 Temperature: 1.000000 Total energy: -1094.320885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.320885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.720885 (E_RNA) where: Base-Base interactions energy: -614.563 where: short stacking energy: -255.358 Base-Backbone interact. energy: -1.310 local terms energy: -294.848278 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1052.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.314119 (E_RNA) where: Base-Base interactions energy: -589.478 where: short stacking energy: -257.008 Base-Backbone interact. energy: -0.151 local terms energy: -279.685068 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1027.268655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.268655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.268655 (E_RNA) where: Base-Base interactions energy: -580.958 where: short stacking energy: -233.957 Base-Backbone interact. energy: -0.642 local terms energy: -265.668847 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -960.063312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.063312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.663312 (E_RNA) where: Base-Base interactions energy: -532.888 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.475 local terms energy: -241.300667 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -940.691007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.691007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.291007 (E_RNA) where: Base-Base interactions energy: -529.127 where: short stacking energy: -193.966 Base-Backbone interact. energy: 0.420 local terms energy: -226.584970 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -913.615737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.615737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.415737 (E_RNA) where: Base-Base interactions energy: -496.183 where: short stacking energy: -200.102 Base-Backbone interact. energy: -0.133 local terms energy: -239.099637 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: -178.200 (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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -905.092074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.092074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.292074 (E_RNA) where: Base-Base interactions energy: -485.770 where: short stacking energy: -183.021 Base-Backbone interact. energy: -0.145 local terms energy: -237.377065 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -891.845757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.845757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.245757 (E_RNA) where: Base-Base interactions energy: -493.451 where: short stacking energy: -188.870 Base-Backbone interact. energy: -0.889 local terms energy: -213.906168 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1149.635095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.635095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.435095 (E_RNA) where: Base-Base interactions energy: -663.151 where: short stacking energy: -270.656 Base-Backbone interact. energy: -0.920 local terms energy: -298.363814 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: -187.200 (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: 453 Temperature: 0.950000 Total energy: -1119.260587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.260587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.060587 (E_RNA) where: Base-Base interactions energy: -659.240 where: short stacking energy: -272.990 Base-Backbone interact. energy: 1.258 local terms energy: -283.078809 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -77.906 Dist. restrs. and SS energy: -178.200 (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: 453 Temperature: 1.000000 Total energy: -1099.132215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.132215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.332215 (E_RNA) where: Base-Base interactions energy: -628.490 where: short stacking energy: -263.734 Base-Backbone interact. energy: -2.323 local terms energy: -286.519573 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1062.039716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.039716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.439716 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -251.705 Base-Backbone interact. energy: -0.375 local terms energy: -276.020639 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1033.373978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.373978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.773978 (E_RNA) where: Base-Base interactions energy: -596.180 where: short stacking energy: -232.036 Base-Backbone interact. energy: -0.409 local terms energy: -253.185069 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -968.827999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.827999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.427999 (E_RNA) where: Base-Base interactions energy: -526.761 where: short stacking energy: -207.048 Base-Backbone interact. energy: 1.151 local terms energy: -257.818434 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -941.467358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.467358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.867358 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -209.001 Base-Backbone interact. energy: 0.345 local terms energy: -233.727501 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -921.879300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.879300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.079300 (E_RNA) where: Base-Base interactions energy: -525.471 where: short stacking energy: -195.382 Base-Backbone interact. energy: 0.188 local terms energy: -214.795617 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -884.758623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.758623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.358623 (E_RNA) where: Base-Base interactions energy: -480.406 where: short stacking energy: -182.467 Base-Backbone interact. energy: 3.518 local terms energy: -222.470237 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -875.547226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.547226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.147226 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -196.530 Base-Backbone interact. energy: 2.835 local terms energy: -212.577085 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1160.873002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.873002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.473002 (E_RNA) where: Base-Base interactions energy: -687.465 where: short stacking energy: -291.698 Base-Backbone interact. energy: 0.318 local terms energy: -288.326011 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1116.186685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.186685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.986685 (E_RNA) where: Base-Base interactions energy: -652.470 where: short stacking energy: -273.780 Base-Backbone interact. energy: -0.887 local terms energy: -284.630466 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -76.644 Dist. restrs. and SS energy: -178.200 (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: 454 Temperature: 1.000000 Total energy: -1066.961061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.961061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.361061 (E_RNA) where: Base-Base interactions energy: -604.795 where: short stacking energy: -250.046 Base-Backbone interact. energy: -1.065 local terms energy: -277.501506 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1054.618411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.618411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.218411 (E_RNA) where: Base-Base interactions energy: -586.866 where: short stacking energy: -237.903 Base-Backbone interact. energy: 0.770 local terms energy: -283.121874 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -993.474621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.474621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.674621 (E_RNA) where: Base-Base interactions energy: -549.601 where: short stacking energy: -234.852 Base-Backbone interact. energy: 1.607 local terms energy: -263.680518 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1022.354356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.354356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.554356 (E_RNA) where: Base-Base interactions energy: -574.416 where: short stacking energy: -231.159 Base-Backbone interact. energy: -0.838 local terms energy: -265.300661 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -62.348 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -953.048916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.048916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.448916 (E_RNA) where: Base-Base interactions energy: -535.998 where: short stacking energy: -201.034 Base-Backbone interact. energy: -2.297 local terms energy: -231.153798 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -907.346259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.346259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.746259 (E_RNA) where: Base-Base interactions energy: -514.587 where: short stacking energy: -198.204 Base-Backbone interact. energy: 0.704 local terms energy: -209.863047 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -897.808307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.808307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.608307 (E_RNA) where: Base-Base interactions energy: -499.131 where: short stacking energy: -191.309 Base-Backbone interact. energy: 1.641 local terms energy: -213.118231 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -861.618632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.618632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.018632 (E_RNA) where: Base-Base interactions energy: -466.108 where: short stacking energy: -177.894 Base-Backbone interact. energy: 2.037 local terms energy: -222.946983 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1158.699233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.699233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.099233 (E_RNA) where: Base-Base interactions energy: -684.408 where: short stacking energy: -264.295 Base-Backbone interact. energy: -0.799 local terms energy: -289.892337 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1123.613951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.613951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.613951 (E_RNA) where: Base-Base interactions energy: -644.452 where: short stacking energy: -269.174 Base-Backbone interact. energy: 0.084 local terms energy: -299.245641 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1078.402323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.402323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.602323 (E_RNA) where: Base-Base interactions energy: -612.508 where: short stacking energy: -257.181 Base-Backbone interact. energy: -1.019 local terms energy: -283.076088 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1035.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.143004 (E_RNA) where: Base-Base interactions energy: -585.375 where: short stacking energy: -250.245 Base-Backbone interact. energy: 0.239 local terms energy: -263.007679 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: -187.200 (S_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: 455 Temperature: 1.100000 Total energy: -964.957803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.957803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.757803 (E_RNA) where: Base-Base interactions energy: -536.403 where: short stacking energy: -208.471 Base-Backbone interact. energy: -2.105 local terms energy: -239.249764 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1003.478490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.478490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.678490 (E_RNA) where: Base-Base interactions energy: -568.847 where: short stacking energy: -225.397 Base-Backbone interact. energy: -0.549 local terms energy: -252.282396 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -984.542107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.542107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.942107 (E_RNA) where: Base-Base interactions energy: -550.493 where: short stacking energy: -218.589 Base-Backbone interact. energy: 4.230 local terms energy: -254.678990 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -910.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.688444 (E_RNA) where: Base-Base interactions energy: -511.111 where: short stacking energy: -191.013 Base-Backbone interact. energy: 0.688 local terms energy: -222.264814 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -900.544043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.544043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.344043 (E_RNA) where: Base-Base interactions energy: -496.829 where: short stacking energy: -200.948 Base-Backbone interact. energy: 0.440 local terms energy: -225.955380 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -877.521681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.521681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.521681 (E_RNA) where: Base-Base interactions energy: -488.334 where: short stacking energy: -177.907 Base-Backbone interact. energy: -3.438 local terms energy: -205.749440 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1156.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.986673 (E_RNA) where: Base-Base interactions energy: -669.724 where: short stacking energy: -266.649 Base-Backbone interact. energy: -0.376 local terms energy: -298.887316 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: -187.200 (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: 456 Temperature: 0.950000 Total energy: -1108.656688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.656688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.456688 (E_RNA) where: Base-Base interactions energy: -642.995 where: short stacking energy: -261.276 Base-Backbone interact. energy: -0.565 local terms energy: -286.896111 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: -178.200 (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: 456 Temperature: 1.000000 Total energy: -1091.601045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.601045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.601045 (E_RNA) where: Base-Base interactions energy: -627.073 where: short stacking energy: -275.338 Base-Backbone interact. energy: -0.048 local terms energy: -284.479795 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: -180.000 (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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1050.898079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.898079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.298079 (E_RNA) where: Base-Base interactions energy: -593.815 where: short stacking energy: -245.668 Base-Backbone interact. energy: 0.442 local terms energy: -273.925487 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1042.163263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.163263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.963263 (E_RNA) where: Base-Base interactions energy: -597.860 where: short stacking energy: -244.871 Base-Backbone interact. energy: 0.415 local terms energy: -257.517961 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -959.230780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.230780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.830780 (E_RNA) where: Base-Base interactions energy: -545.926 where: short stacking energy: -225.474 Base-Backbone interact. energy: -1.529 local terms energy: -226.375643 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -961.180429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.180429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.580429 (E_RNA) where: Base-Base interactions energy: -543.585 where: short stacking energy: -219.758 Base-Backbone interact. energy: -2.185 local terms energy: -240.810125 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -905.413449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.413449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.013449 (E_RNA) where: Base-Base interactions energy: -506.816 where: short stacking energy: -188.408 Base-Backbone interact. energy: 1.784 local terms energy: -223.981724 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -916.472417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.472417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.872417 (E_RNA) where: Base-Base interactions energy: -521.765 where: short stacking energy: -207.059 Base-Backbone interact. energy: 1.106 local terms energy: -212.213746 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: -183.600 (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: 456 Temperature: 1.350000 Total energy: -895.115814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.115814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.915814 (E_RNA) where: Base-Base interactions energy: -514.448 where: short stacking energy: -198.536 Base-Backbone interact. energy: 1.719 local terms energy: -204.186745 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1147.443220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.443220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.243220 (E_RNA) where: Base-Base interactions energy: -659.445 where: short stacking energy: -269.695 Base-Backbone interact. energy: -0.371 local terms energy: -300.426635 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: -187.200 (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: 457 Temperature: 0.950000 Total energy: -1106.362105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.162105 (E_RNA) where: Base-Base interactions energy: -649.806 where: short stacking energy: -267.655 Base-Backbone interact. energy: -0.059 local terms energy: -278.296853 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: -178.200 (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: 457 Temperature: 1.000000 Total energy: -1079.532967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.532967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.332967 (E_RNA) where: Base-Base interactions energy: -618.390 where: short stacking energy: -256.503 Base-Backbone interact. energy: 0.121 local terms energy: -274.064264 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: -187.200 (S_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: 457 Temperature: 1.050000 Total energy: -1062.310005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.310005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.510005 (E_RNA) where: Base-Base interactions energy: -605.184 where: short stacking energy: -253.707 Base-Backbone interact. energy: 2.412 local terms energy: -277.737639 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1037.053130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.053130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.453130 (E_RNA) where: Base-Base interactions energy: -597.849 where: short stacking energy: -240.888 Base-Backbone interact. energy: -1.999 local terms energy: -253.604724 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -74.009 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -972.742013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.742013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.942013 (E_RNA) where: Base-Base interactions energy: -524.440 where: short stacking energy: -202.383 Base-Backbone interact. energy: -2.508 local terms energy: -263.994788 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -975.167257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.167257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.567257 (E_RNA) where: Base-Base interactions energy: -547.061 where: short stacking energy: -219.617 Base-Backbone interact. energy: -1.371 local terms energy: -243.136126 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -911.457736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.457736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.657736 (E_RNA) where: Base-Base interactions energy: -517.312 where: short stacking energy: -196.376 Base-Backbone interact. energy: 1.695 local terms energy: -214.040476 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -888.811910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.811910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.411910 (E_RNA) where: Base-Base interactions energy: -478.639 where: short stacking energy: -180.063 Base-Backbone interact. energy: 5.604 local terms energy: -230.376780 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -892.197806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.197806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.597806 (E_RNA) where: Base-Base interactions energy: -502.208 where: short stacking energy: -188.035 Base-Backbone interact. energy: 3.840 local terms energy: -210.230694 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1168.669247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.669247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.269247 (E_RNA) where: Base-Base interactions energy: -674.277 where: short stacking energy: -278.603 Base-Backbone interact. energy: -0.831 local terms energy: -308.161370 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -83.520 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1115.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.889299 (E_RNA) where: Base-Base interactions energy: -662.522 where: short stacking energy: -270.069 Base-Backbone interact. energy: 0.020 local terms energy: -274.387354 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: -178.200 (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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1085.203395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.203395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.403395 (E_RNA) where: Base-Base interactions energy: -606.697 where: short stacking energy: -252.058 Base-Backbone interact. energy: -0.478 local terms energy: -296.227631 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1046.238713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.238713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.838713 (E_RNA) where: Base-Base interactions energy: -599.303 where: short stacking energy: -250.650 Base-Backbone interact. energy: -0.327 local terms energy: -261.208611 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1003.285757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.285757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.885757 (E_RNA) where: Base-Base interactions energy: -575.822 where: short stacking energy: -234.642 Base-Backbone interact. energy: 0.220 local terms energy: -242.282933 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -960.643407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.643407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.443407 (E_RNA) where: Base-Base interactions energy: -541.241 where: short stacking energy: -226.279 Base-Backbone interact. energy: 0.114 local terms energy: -232.316420 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -935.195729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.195729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.195729 (E_RNA) where: Base-Base interactions energy: -517.279 where: short stacking energy: -208.153 Base-Backbone interact. energy: 0.015 local terms energy: -237.931913 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -926.524087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.524087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.324087 (E_RNA) where: Base-Base interactions energy: -519.619 where: short stacking energy: -213.424 Base-Backbone interact. energy: -0.402 local terms energy: -219.303158 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -902.024500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.024500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.224500 (E_RNA) where: Base-Base interactions energy: -502.991 where: short stacking energy: -207.788 Base-Backbone interact. energy: 0.945 local terms energy: -218.178299 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -885.473361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.473361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.273361 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -188.287 Base-Backbone interact. energy: -0.248 local terms energy: -206.076509 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1175.616868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.616868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.416868 (E_RNA) where: Base-Base interactions energy: -684.534 where: short stacking energy: -295.612 Base-Backbone interact. energy: -0.613 local terms energy: -303.270131 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: -187.200 (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: 459 Temperature: 0.950000 Total energy: -1124.002827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.002827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.002827 (E_RNA) where: Base-Base interactions energy: -655.128 where: short stacking energy: -272.067 Base-Backbone interact. energy: -0.353 local terms energy: -288.521018 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1085.643094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.643094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.443094 (E_RNA) where: Base-Base interactions energy: -618.910 where: short stacking energy: -246.865 Base-Backbone interact. energy: 0.600 local terms energy: -280.132912 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -73.698 Dist. restrs. and SS energy: -187.200 (S_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: 459 Temperature: 1.050000 Total energy: -1068.676171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.676171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.476171 (E_RNA) where: Base-Base interactions energy: -605.094 where: short stacking energy: -247.983 Base-Backbone interact. energy: 0.510 local terms energy: -276.892962 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: -187.200 (S_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: 459 Temperature: 1.100000 Total energy: -1024.137213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.137213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.537213 (E_RNA) where: Base-Base interactions energy: -584.222 where: short stacking energy: -240.111 Base-Backbone interact. energy: 1.098 local terms energy: -257.413013 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -987.366863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.366863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.566863 (E_RNA) where: Base-Base interactions energy: -577.021 where: short stacking energy: -232.809 Base-Backbone interact. energy: -0.023 local terms energy: -228.522285 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -937.513806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.513806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.513806 (E_RNA) where: Base-Base interactions energy: -533.360 where: short stacking energy: -220.319 Base-Backbone interact. energy: 4.534 local terms energy: -228.688526 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -931.085219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.085219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.285219 (E_RNA) where: Base-Base interactions energy: -536.369 where: short stacking energy: -189.759 Base-Backbone interact. energy: -2.685 local terms energy: -210.231028 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -915.383622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.383622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.583622 (E_RNA) where: Base-Base interactions energy: -506.931 where: short stacking energy: -194.003 Base-Backbone interact. energy: 2.893 local terms energy: -229.545534 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -883.607595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.607595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.407595 (E_RNA) where: Base-Base interactions energy: -492.231 where: short stacking energy: -182.605 Base-Backbone interact. energy: 0.297 local terms energy: -213.473471 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1168.866748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.866748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.666748 (E_RNA) where: Base-Base interactions energy: -683.960 where: short stacking energy: -287.918 Base-Backbone interact. energy: -0.691 local terms energy: -297.015628 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: -187.200 (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: 460 Temperature: 0.950000 Total energy: -1127.854972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.854972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.854972 (E_RNA) where: Base-Base interactions energy: -660.111 where: short stacking energy: -269.176 Base-Backbone interact. energy: -0.082 local terms energy: -287.662505 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1100.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.351501 (E_RNA) where: Base-Base interactions energy: -619.587 where: short stacking energy: -266.366 Base-Backbone interact. energy: -0.058 local terms energy: -293.706505 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: -187.200 (S_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: 460 Temperature: 1.050000 Total energy: -1051.644802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.644802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.444802 (E_RNA) where: Base-Base interactions energy: -628.115 where: short stacking energy: -241.555 Base-Backbone interact. energy: 4.636 local terms energy: -240.966050 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: -187.200 (S_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: 460 Temperature: 1.100000 Total energy: -1030.772000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.772000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.372000 (E_RNA) where: Base-Base interactions energy: -583.242 where: short stacking energy: -247.367 Base-Backbone interact. energy: -0.039 local terms energy: -262.090170 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1002.325522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.325522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.525522 (E_RNA) where: Base-Base interactions energy: -570.098 where: short stacking energy: -225.571 Base-Backbone interact. energy: -0.331 local terms energy: -250.095871 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -947.877404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.877404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.877404 (E_RNA) where: Base-Base interactions energy: -534.163 where: short stacking energy: -220.785 Base-Backbone interact. energy: 2.571 local terms energy: -236.285742 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -920.724397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.724397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.124397 (E_RNA) where: Base-Base interactions energy: -499.037 where: short stacking energy: -193.251 Base-Backbone interact. energy: 1.850 local terms energy: -239.936730 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -878.636609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.636609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.236609 (E_RNA) where: Base-Base interactions energy: -487.377 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.439 local terms energy: -205.421139 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -876.532361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.532361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.132361 (E_RNA) where: Base-Base interactions energy: -482.403 where: short stacking energy: -183.640 Base-Backbone interact. energy: -1.408 local terms energy: -216.321677 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1160.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.066904 (E_RNA) where: Base-Base interactions energy: -683.594 where: short stacking energy: -289.323 Base-Backbone interact. energy: -1.177 local terms energy: -292.296657 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1122.594665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.594665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.194665 (E_RNA) where: Base-Base interactions energy: -652.026 where: short stacking energy: -273.787 Base-Backbone interact. energy: -0.463 local terms energy: -293.706255 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -79.043 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1075.255011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.255011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.855011 (E_RNA) where: Base-Base interactions energy: -611.431 where: short stacking energy: -257.338 Base-Backbone interact. energy: 0.307 local terms energy: -278.731233 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1057.792627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.392627 (E_RNA) where: Base-Base interactions energy: -607.342 where: short stacking energy: -255.207 Base-Backbone interact. energy: 0.152 local terms energy: -265.202137 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: -185.400 (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: 461 Temperature: 1.100000 Total energy: -1015.327683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.327683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.127683 (E_RNA) where: Base-Base interactions energy: -566.586 where: short stacking energy: -235.154 Base-Backbone interact. energy: -1.382 local terms energy: -260.159603 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -992.399521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.399521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.199521 (E_RNA) where: Base-Base interactions energy: -571.392 where: short stacking energy: -239.465 Base-Backbone interact. energy: -0.389 local terms energy: -233.418177 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -938.201034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.201034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.401034 (E_RNA) where: Base-Base interactions energy: -536.173 where: short stacking energy: -202.410 Base-Backbone interact. energy: 1.101 local terms energy: -221.329792 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -925.026432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.026432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.626432 (E_RNA) where: Base-Base interactions energy: -537.302 where: short stacking energy: -206.961 Base-Backbone interact. energy: 1.244 local terms energy: -203.567964 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -896.159634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.159634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.159634 (E_RNA) where: Base-Base interactions energy: -508.992 where: short stacking energy: -194.255 Base-Backbone interact. energy: -0.396 local terms energy: -206.771273 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -878.675105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.675105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.475105 (E_RNA) where: Base-Base interactions energy: -498.551 where: short stacking energy: -190.874 Base-Backbone interact. energy: 8.502 local terms energy: -201.425777 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1160.227845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.227845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.827845 (E_RNA) where: Base-Base interactions energy: -683.686 where: short stacking energy: -286.351 Base-Backbone interact. energy: -0.933 local terms energy: -290.208582 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -80.693 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1122.203231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.203231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.403231 (E_RNA) where: Base-Base interactions energy: -664.954 where: short stacking energy: -262.067 Base-Backbone interact. energy: -0.403 local terms energy: -275.046571 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1087.321798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.321798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.921798 (E_RNA) where: Base-Base interactions energy: -619.649 where: short stacking energy: -259.123 Base-Backbone interact. energy: -0.786 local terms energy: -281.486829 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1061.034291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.034291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.234291 (E_RNA) where: Base-Base interactions energy: -601.342 where: short stacking energy: -239.118 Base-Backbone interact. energy: -1.609 local terms energy: -276.283372 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1012.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.738066 (E_RNA) where: Base-Base interactions energy: -583.146 where: short stacking energy: -239.159 Base-Backbone interact. energy: -0.843 local terms energy: -242.749306 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1011.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.773635 (E_RNA) where: Base-Base interactions energy: -572.072 where: short stacking energy: -235.334 Base-Backbone interact. energy: -1.951 local terms energy: -250.750614 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -955.289893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.289893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.289893 (E_RNA) where: Base-Base interactions energy: -533.939 where: short stacking energy: -201.316 Base-Backbone interact. energy: -1.532 local terms energy: -239.819192 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -928.926731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.926731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.926731 (E_RNA) where: Base-Base interactions energy: -516.996 where: short stacking energy: -197.841 Base-Backbone interact. energy: -1.237 local terms energy: -230.693606 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -871.690022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.690022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.890022 (E_RNA) where: Base-Base interactions energy: -484.258 where: short stacking energy: -197.381 Base-Backbone interact. energy: -1.175 local terms energy: -204.456657 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -850.911299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.911299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.711299 (E_RNA) where: Base-Base interactions energy: -481.326 where: short stacking energy: -188.497 Base-Backbone interact. energy: -0.455 local terms energy: -190.930406 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1157.599985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.599985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.399985 (E_RNA) where: Base-Base interactions energy: -677.011 where: short stacking energy: -271.998 Base-Backbone interact. energy: -0.491 local terms energy: -292.898381 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: -187.200 (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: 463 Temperature: 0.950000 Total energy: -1115.755352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.755352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.755352 (E_RNA) where: Base-Base interactions energy: -647.553 where: short stacking energy: -265.056 Base-Backbone interact. energy: 0.194 local terms energy: -288.396599 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -69.342 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: -180.000 (S_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: 463 Temperature: 1.000000 Total energy: -1079.136601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.136601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.736601 (E_RNA) where: Base-Base interactions energy: -622.549 where: short stacking energy: -244.751 Base-Backbone interact. energy: 0.224 local terms energy: -271.411675 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1070.863120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.863120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.463120 (E_RNA) where: Base-Base interactions energy: -593.046 where: short stacking energy: -253.468 Base-Backbone interact. energy: -0.600 local terms energy: -291.817116 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1024.417771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.417771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.217771 (E_RNA) where: Base-Base interactions energy: -578.197 where: short stacking energy: -249.540 Base-Backbone interact. energy: 0.499 local terms energy: -259.519251 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -75.003 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -997.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.401680 (E_RNA) where: Base-Base interactions energy: -570.068 where: short stacking energy: -231.461 Base-Backbone interact. energy: 2.866 local terms energy: -250.199751 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: -180.000 (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: 463 Temperature: 1.200000 Total energy: -927.913060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.913060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.513060 (E_RNA) where: Base-Base interactions energy: -513.622 where: short stacking energy: -202.887 Base-Backbone interact. energy: 0.030 local terms energy: -228.920803 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -916.933174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.933174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.533174 (E_RNA) where: Base-Base interactions energy: -521.689 where: short stacking energy: -201.713 Base-Backbone interact. energy: 1.211 local terms energy: -211.055532 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -892.548116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.548116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.748116 (E_RNA) where: Base-Base interactions energy: -504.870 where: short stacking energy: -200.476 Base-Backbone interact. energy: 0.178 local terms energy: -206.056828 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -882.396852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.396852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.596852 (E_RNA) where: Base-Base interactions energy: -481.740 where: short stacking energy: -181.544 Base-Backbone interact. energy: -0.227 local terms energy: -218.630289 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1168.866601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.866601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.466601 (E_RNA) where: Base-Base interactions energy: -687.025 where: short stacking energy: -280.960 Base-Backbone interact. energy: 1.263 local terms energy: -297.704435 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -78.508 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1122.996143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.996143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.796143 (E_RNA) where: Base-Base interactions energy: -664.044 where: short stacking energy: -288.203 Base-Backbone interact. energy: 0.558 local terms energy: -281.309923 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: -178.200 (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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1082.471353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.471353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.671353 (E_RNA) where: Base-Base interactions energy: -609.240 where: short stacking energy: -255.655 Base-Backbone interact. energy: 0.096 local terms energy: -291.527034 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1067.250012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.250012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.050012 (E_RNA) where: Base-Base interactions energy: -609.081 where: short stacking energy: -250.903 Base-Backbone interact. energy: 0.742 local terms energy: -271.710378 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: -187.200 (S_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: 464 Temperature: 1.100000 Total energy: -1030.606118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.606118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.606118 (E_RNA) where: Base-Base interactions energy: -593.563 where: short stacking energy: -236.140 Base-Backbone interact. energy: -1.292 local terms energy: -255.750937 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1030.099722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.099722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.699722 (E_RNA) where: Base-Base interactions energy: -591.680 where: short stacking energy: -235.295 Base-Backbone interact. energy: -0.516 local terms energy: -252.503123 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -954.609488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.609488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009488 (E_RNA) where: Base-Base interactions energy: -537.806 where: short stacking energy: -208.166 Base-Backbone interact. energy: 1.697 local terms energy: -234.900592 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -945.760605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.760605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.160605 (E_RNA) where: Base-Base interactions energy: -517.924 where: short stacking energy: -198.948 Base-Backbone interact. energy: 0.796 local terms energy: -245.032769 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -911.606374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.006374 (E_RNA) where: Base-Base interactions energy: -504.237 where: short stacking energy: -204.694 Base-Backbone interact. energy: 3.534 local terms energy: -227.303355 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -873.509921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.509921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.909921 (E_RNA) where: Base-Base interactions energy: -483.350 where: short stacking energy: -177.516 Base-Backbone interact. energy: 0.688 local terms energy: -207.247681 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1170.159053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.159053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.759053 (E_RNA) where: Base-Base interactions energy: -689.035 where: short stacking energy: -269.917 Base-Backbone interact. energy: -0.597 local terms energy: -295.127441 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1139.132192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.132192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.932192 (E_RNA) where: Base-Base interactions energy: -670.588 where: short stacking energy: -280.522 Base-Backbone interact. energy: -0.713 local terms energy: -289.631624 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -81.929 Dist. restrs. and SS energy: -178.200 (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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1069.000770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.000770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.400770 (E_RNA) where: Base-Base interactions energy: -606.117 where: short stacking energy: -256.264 Base-Backbone interact. energy: 0.518 local terms energy: -279.801688 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1070.453317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.453317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.053317 (E_RNA) where: Base-Base interactions energy: -617.654 where: short stacking energy: -258.018 Base-Backbone interact. energy: -1.672 local terms energy: -265.727116 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: -185.400 (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: 465 Temperature: 1.100000 Total energy: -1012.671478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.671478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.671478 (E_RNA) where: Base-Base interactions energy: -578.788 where: short stacking energy: -228.478 Base-Backbone interact. energy: -1.353 local terms energy: -252.530777 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1007.318859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.318859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.118859 (E_RNA) where: Base-Base interactions energy: -577.639 where: short stacking energy: -239.851 Base-Backbone interact. energy: 0.264 local terms energy: -242.744100 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: -187.200 (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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -930.877456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.877456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.077456 (E_RNA) where: Base-Base interactions energy: -510.689 where: short stacking energy: -198.304 Base-Backbone interact. energy: -0.933 local terms energy: -237.455502 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -54.332 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -949.093770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.093770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.893770 (E_RNA) where: Base-Base interactions energy: -518.388 where: short stacking energy: -210.717 Base-Backbone interact. energy: 0.519 local terms energy: -244.025531 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -907.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.231632 (E_RNA) where: Base-Base interactions energy: -504.544 where: short stacking energy: -189.177 Base-Backbone interact. energy: -1.723 local terms energy: -217.964431 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -862.604515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.604515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.804515 (E_RNA) where: Base-Base interactions energy: -473.392 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.199 local terms energy: -207.213304 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1157.432494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.432494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.232494 (E_RNA) where: Base-Base interactions energy: -668.335 where: short stacking energy: -286.067 Base-Backbone interact. energy: -0.550 local terms energy: -310.347452 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1159.711853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.711853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.311853 (E_RNA) where: Base-Base interactions energy: -679.355 where: short stacking energy: -273.910 Base-Backbone interact. energy: -2.003 local terms energy: -292.953613 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1100.623070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.623070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.423070 (E_RNA) where: Base-Base interactions energy: -623.258 where: short stacking energy: -262.322 Base-Backbone interact. energy: -1.504 local terms energy: -288.661333 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: -187.200 (S_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: 466 Temperature: 1.050000 Total energy: -1040.323964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.323964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.323964 (E_RNA) where: Base-Base interactions energy: -569.254 where: short stacking energy: -245.509 Base-Backbone interact. energy: -0.302 local terms energy: -290.767524 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1008.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.993033 (E_RNA) where: Base-Base interactions energy: -549.587 where: short stacking energy: -232.341 Base-Backbone interact. energy: -0.580 local terms energy: -272.825672 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -995.429573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.029573 (E_RNA) where: Base-Base interactions energy: -550.172 where: short stacking energy: -220.077 Base-Backbone interact. energy: -1.577 local terms energy: -258.280587 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -960.233157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.233157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.433157 (E_RNA) where: Base-Base interactions energy: -547.183 where: short stacking energy: -214.145 Base-Backbone interact. energy: -1.053 local terms energy: -230.196564 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -905.104211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.104211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.904211 (E_RNA) where: Base-Base interactions energy: -508.381 where: short stacking energy: -204.735 Base-Backbone interact. energy: -1.094 local terms energy: -217.428779 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: -178.200 (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: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -891.505423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.505423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.105423 (E_RNA) where: Base-Base interactions energy: -508.559 where: short stacking energy: -190.810 Base-Backbone interact. energy: 0.199 local terms energy: -206.745773 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: -176.400 (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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -913.444693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.444693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.644693 (E_RNA) where: Base-Base interactions energy: -531.052 where: short stacking energy: -209.614 Base-Backbone interact. energy: 3.513 local terms energy: -204.104872 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1148.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.655674 (E_RNA) where: Base-Base interactions energy: -671.122 where: short stacking energy: -267.054 Base-Backbone interact. energy: 1.825 local terms energy: -299.358504 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1135.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.786598 (E_RNA) where: Base-Base interactions energy: -669.232 where: short stacking energy: -272.240 Base-Backbone interact. energy: -0.149 local terms energy: -282.405126 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1079.792356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.792356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.592356 (E_RNA) where: Base-Base interactions energy: -605.662 where: short stacking energy: -247.826 Base-Backbone interact. energy: -0.252 local terms energy: -286.677922 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: -187.200 (S_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: 467 Temperature: 1.050000 Total energy: -1030.996079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.596079 (E_RNA) where: Base-Base interactions energy: -591.619 where: short stacking energy: -251.965 Base-Backbone interact. energy: -0.580 local terms energy: -253.397380 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -185.400 (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: 467 Temperature: 1.100000 Total energy: -1022.146413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.146413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.346413 (E_RNA) where: Base-Base interactions energy: -570.171 where: short stacking energy: -237.973 Base-Backbone interact. energy: -0.349 local terms energy: -269.826329 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: -181.800 (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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1018.329063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.329063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.129063 (E_RNA) where: Base-Base interactions energy: -566.365 where: short stacking energy: -230.431 Base-Backbone interact. energy: -1.462 local terms energy: -263.301868 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -970.696976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.696976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.096976 (E_RNA) where: Base-Base interactions energy: -553.069 where: short stacking energy: -220.420 Base-Backbone interact. energy: 1.245 local terms energy: -235.273537 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -928.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.725933 (E_RNA) where: Base-Base interactions energy: -515.563 where: short stacking energy: -202.613 Base-Backbone interact. energy: -0.453 local terms energy: -235.710033 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: -176.400 (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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -879.844068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.844068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.044068 (E_RNA) where: Base-Base interactions energy: -470.006 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.528 local terms energy: -227.510140 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -941.211797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.211797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.411797 (E_RNA) where: Base-Base interactions energy: -519.143 where: short stacking energy: -201.569 Base-Backbone interact. energy: -2.983 local terms energy: -237.285707 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1161.964728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.964728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.564728 (E_RNA) where: Base-Base interactions energy: -677.656 where: short stacking energy: -278.994 Base-Backbone interact. energy: -0.061 local terms energy: -298.847606 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -79.501 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1129.768166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.768166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.368166 (E_RNA) where: Base-Base interactions energy: -647.910 where: short stacking energy: -276.443 Base-Backbone interact. energy: -0.751 local terms energy: -304.707293 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -81.188 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1066.915549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.915549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.515549 (E_RNA) where: Base-Base interactions energy: -617.321 where: short stacking energy: -256.092 Base-Backbone interact. energy: -1.613 local terms energy: -262.581553 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1049.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.945158 (E_RNA) where: Base-Base interactions energy: -588.326 where: short stacking energy: -247.314 Base-Backbone interact. energy: 0.075 local terms energy: -273.693970 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1018.911463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.911463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.511463 (E_RNA) where: Base-Base interactions energy: -550.047 where: short stacking energy: -229.833 Base-Backbone interact. energy: 1.199 local terms energy: -284.663108 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1005.918195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.918195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.518195 (E_RNA) where: Base-Base interactions energy: -583.711 where: short stacking energy: -242.609 Base-Backbone interact. energy: 0.492 local terms energy: -237.299396 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -992.328116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.328116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.528116 (E_RNA) where: Base-Base interactions energy: -570.322 where: short stacking energy: -244.640 Base-Backbone interact. energy: -1.736 local terms energy: -238.470045 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -932.612400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.812400 (E_RNA) where: Base-Base interactions energy: -528.407 where: short stacking energy: -203.592 Base-Backbone interact. energy: 0.866 local terms energy: -223.271791 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -957.937945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.937945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.337945 (E_RNA) where: Base-Base interactions energy: -557.919 where: short stacking energy: -212.079 Base-Backbone interact. energy: -1.617 local terms energy: -214.801863 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -844.300745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.300745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.500745 (E_RNA) where: Base-Base interactions energy: -470.814 where: short stacking energy: -162.696 Base-Backbone interact. energy: 5.064 local terms energy: -196.750709 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1158.964923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.964923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.764923 (E_RNA) where: Base-Base interactions energy: -667.900 where: short stacking energy: -274.084 Base-Backbone interact. energy: 0.919 local terms energy: -304.783981 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: -187.200 (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: 469 Temperature: 0.950000 Total energy: -1130.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.506831 (E_RNA) where: Base-Base interactions energy: -665.591 where: short stacking energy: -279.864 Base-Backbone interact. energy: 1.378 local terms energy: -291.293503 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1072.435661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.435661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.835661 (E_RNA) where: Base-Base interactions energy: -605.911 where: short stacking energy: -254.245 Base-Backbone interact. energy: -0.507 local terms energy: -282.417866 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1062.042942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.042942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.842942 (E_RNA) where: Base-Base interactions energy: -601.496 where: short stacking energy: -248.921 Base-Backbone interact. energy: -0.334 local terms energy: -273.013114 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1015.102463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.102463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.902463 (E_RNA) where: Base-Base interactions energy: -567.689 where: short stacking energy: -212.759 Base-Backbone interact. energy: -0.961 local terms energy: -259.251703 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1004.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.474530 (E_RNA) where: Base-Base interactions energy: -579.503 where: short stacking energy: -234.705 Base-Backbone interact. energy: -1.142 local terms energy: -238.829192 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -978.283238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.283238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.883238 (E_RNA) where: Base-Base interactions energy: -561.011 where: short stacking energy: -209.263 Base-Backbone interact. energy: -0.046 local terms energy: -231.826123 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -913.822639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.822639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.022639 (E_RNA) where: Base-Base interactions energy: -509.683 where: short stacking energy: -208.068 Base-Backbone interact. energy: 1.005 local terms energy: -223.345300 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -903.546451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.146451 (E_RNA) where: Base-Base interactions energy: -499.005 where: short stacking energy: -197.894 Base-Backbone interact. energy: -1.139 local terms energy: -218.002698 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -878.271181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.271181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.871181 (E_RNA) where: Base-Base interactions energy: -485.952 where: short stacking energy: -168.423 Base-Backbone interact. energy: 2.000 local terms energy: -208.918911 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1158.928868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.928868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.128868 (E_RNA) where: Base-Base interactions energy: -670.231 where: short stacking energy: -279.158 Base-Backbone interact. energy: -0.665 local terms energy: -306.232959 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -83.478 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1140.795416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.795416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.595416 (E_RNA) where: Base-Base interactions energy: -656.961 where: short stacking energy: -271.175 Base-Backbone interact. energy: -0.556 local terms energy: -296.078244 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1069.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.681024 (E_RNA) where: Base-Base interactions energy: -617.160 where: short stacking energy: -252.465 Base-Backbone interact. energy: -0.703 local terms energy: -269.818300 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1044.741445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.741445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.341445 (E_RNA) where: Base-Base interactions energy: -591.630 where: short stacking energy: -243.465 Base-Backbone interact. energy: -0.895 local terms energy: -266.815819 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1001.710879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.710879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.510879 (E_RNA) where: Base-Base interactions energy: -568.517 where: short stacking energy: -232.399 Base-Backbone interact. energy: -2.958 local terms energy: -243.036529 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1003.687008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.687008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.287008 (E_RNA) where: Base-Base interactions energy: -572.609 where: short stacking energy: -225.247 Base-Backbone interact. energy: -0.555 local terms energy: -245.123444 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -942.275704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.275704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.875704 (E_RNA) where: Base-Base interactions energy: -513.871 where: short stacking energy: -210.589 Base-Backbone interact. energy: -1.178 local terms energy: -241.827484 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -925.961886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.961886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.561886 (E_RNA) where: Base-Base interactions energy: -533.579 where: short stacking energy: -213.974 Base-Backbone interact. energy: 1.758 local terms energy: -208.741650 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: -185.400 (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: 470 Temperature: 1.300000 Total energy: -884.342124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.342124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.142124 (E_RNA) where: Base-Base interactions energy: -490.359 where: short stacking energy: -186.788 Base-Backbone interact. energy: 1.109 local terms energy: -207.892469 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -858.774190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.774190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.974190 (E_RNA) where: Base-Base interactions energy: -478.525 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.928 local terms energy: -197.521700 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1140.162772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.162772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.962772 (E_RNA) where: Base-Base interactions energy: -661.592 where: short stacking energy: -289.265 Base-Backbone interact. energy: -0.855 local terms energy: -299.516246 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -84.618 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1139.926477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.926477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.726477 (E_RNA) where: Base-Base interactions energy: -660.235 where: short stacking energy: -267.197 Base-Backbone interact. energy: -0.939 local terms energy: -291.552315 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -59.388 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -76.664 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1069.772904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.772904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.972904 (E_RNA) where: Base-Base interactions energy: -629.822 where: short stacking energy: -246.255 Base-Backbone interact. energy: 3.164 local terms energy: -261.314328 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1053.795666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.795666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.595666 (E_RNA) where: Base-Base interactions energy: -602.924 where: short stacking energy: -245.502 Base-Backbone interact. energy: 0.524 local terms energy: -264.195900 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1014.508039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.508039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.908039 (E_RNA) where: Base-Base interactions energy: -567.438 where: short stacking energy: -235.097 Base-Backbone interact. energy: 0.710 local terms energy: -264.179654 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -972.134454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.134454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.734454 (E_RNA) where: Base-Base interactions energy: -550.694 where: short stacking energy: -223.620 Base-Backbone interact. energy: -0.320 local terms energy: -235.719897 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -933.999372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.999372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.799372 (E_RNA) where: Base-Base interactions energy: -519.200 where: short stacking energy: -209.859 Base-Backbone interact. energy: -1.737 local terms energy: -225.862652 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -928.052372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.052372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.252372 (E_RNA) where: Base-Base interactions energy: -525.934 where: short stacking energy: -193.991 Base-Backbone interact. energy: -0.758 local terms energy: -219.559979 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -919.065643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.065643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.465643 (E_RNA) where: Base-Base interactions energy: -523.704 where: short stacking energy: -202.175 Base-Backbone interact. energy: -2.386 local terms energy: -209.374821 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -875.192693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.192693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.792693 (E_RNA) where: Base-Base interactions energy: -490.450 where: short stacking energy: -180.169 Base-Backbone interact. energy: 1.842 local terms energy: -210.184567 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1160.323312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.323312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.723312 (E_RNA) where: Base-Base interactions energy: -670.452 where: short stacking energy: -277.598 Base-Backbone interact. energy: -1.779 local terms energy: -304.491794 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1137.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.350021 (E_RNA) where: Base-Base interactions energy: -660.420 where: short stacking energy: -276.033 Base-Backbone interact. energy: -1.158 local terms energy: -297.771353 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1080.783425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.783425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.583425 (E_RNA) where: Base-Base interactions energy: -607.927 where: short stacking energy: -249.615 Base-Backbone interact. energy: -0.474 local terms energy: -285.181651 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: -187.200 (S_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: 472 Temperature: 1.050000 Total energy: -1058.147443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.147443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.747443 (E_RNA) where: Base-Base interactions energy: -584.928 where: short stacking energy: -244.542 Base-Backbone interact. energy: 3.577 local terms energy: -291.396228 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -979.887330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.887330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.287330 (E_RNA) where: Base-Base interactions energy: -539.557 where: short stacking energy: -215.848 Base-Backbone interact. energy: 5.632 local terms energy: -262.362057 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -962.882494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.882494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.682494 (E_RNA) where: Base-Base interactions energy: -521.649 where: short stacking energy: -208.712 Base-Backbone interact. energy: -0.107 local terms energy: -253.926244 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -942.542502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.542502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.942502 (E_RNA) where: Base-Base interactions energy: -535.565 where: short stacking energy: -199.062 Base-Backbone interact. energy: 2.929 local terms energy: -226.306725 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -922.921888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.921888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.121888 (E_RNA) where: Base-Base interactions energy: -509.376 where: short stacking energy: -199.004 Base-Backbone interact. energy: 4.485 local terms energy: -236.230676 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -886.149688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.149688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.549688 (E_RNA) where: Base-Base interactions energy: -477.714 where: short stacking energy: -179.766 Base-Backbone interact. energy: -0.744 local terms energy: -224.091970 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -861.139502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.139502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.739502 (E_RNA) where: Base-Base interactions energy: -483.970 where: short stacking energy: -190.456 Base-Backbone interact. energy: 9.797 local terms energy: -201.566490 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: -185.400 (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: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1174.759466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.759466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.159466 (E_RNA) where: Base-Base interactions energy: -671.334 where: short stacking energy: -275.840 Base-Backbone interact. energy: 1.695 local terms energy: -321.520490 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -64.614 flat angles C4'-P-C4' energy: -60.798 flat angles P-C4'-P energy: -50.495 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1124.985069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.985069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.585069 (E_RNA) where: Base-Base interactions energy: -648.642 where: short stacking energy: -275.762 Base-Backbone interact. energy: 0.011 local terms energy: -299.953580 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1082.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.733457 (E_RNA) where: Base-Base interactions energy: -623.591 where: short stacking energy: -260.528 Base-Backbone interact. energy: -1.013 local terms energy: -272.129737 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1048.811638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.811638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.611638 (E_RNA) where: Base-Base interactions energy: -600.805 where: short stacking energy: -246.573 Base-Backbone interact. energy: -1.439 local terms energy: -259.367270 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -989.952309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.952309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.352309 (E_RNA) where: Base-Base interactions energy: -537.284 where: short stacking energy: -221.138 Base-Backbone interact. energy: -0.335 local terms energy: -268.733361 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -999.376166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.376166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.576166 (E_RNA) where: Base-Base interactions energy: -546.830 where: short stacking energy: -228.956 Base-Backbone interact. energy: -0.829 local terms energy: -269.917513 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -67.495 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -951.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.319490 (E_RNA) where: Base-Base interactions energy: -533.596 where: short stacking energy: -207.630 Base-Backbone interact. energy: 3.917 local terms energy: -243.640857 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -918.182081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.182081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.582081 (E_RNA) where: Base-Base interactions energy: -498.867 where: short stacking energy: -198.080 Base-Backbone interact. energy: 0.399 local terms energy: -236.113246 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -920.743145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.743145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.143145 (E_RNA) where: Base-Base interactions energy: -520.894 where: short stacking energy: -207.991 Base-Backbone interact. energy: -1.338 local terms energy: -214.910467 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -882.557887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.557887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.357887 (E_RNA) where: Base-Base interactions energy: -490.626 where: short stacking energy: -182.251 Base-Backbone interact. energy: 0.767 local terms energy: -214.498114 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1185.196462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.196462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.796462 (E_RNA) where: Base-Base interactions energy: -684.291 where: short stacking energy: -296.682 Base-Backbone interact. energy: -0.769 local terms energy: -314.736542 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1111.243816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.243816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.843816 (E_RNA) where: Base-Base interactions energy: -654.768 where: short stacking energy: -266.498 Base-Backbone interact. energy: -0.624 local terms energy: -279.451242 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1110.931469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.931469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.731469 (E_RNA) where: Base-Base interactions energy: -632.568 where: short stacking energy: -266.755 Base-Backbone interact. energy: 0.051 local terms energy: -291.215085 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: -187.200 (S_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: 474 Temperature: 1.050000 Total energy: -1065.917577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.917577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.317577 (E_RNA) where: Base-Base interactions energy: -615.409 where: short stacking energy: -260.652 Base-Backbone interact. energy: -1.186 local terms energy: -265.722087 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1005.008517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.008517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.808517 (E_RNA) where: Base-Base interactions energy: -550.578 where: short stacking energy: -230.393 Base-Backbone interact. energy: 2.170 local terms energy: -269.399575 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -987.858964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.858964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.658964 (E_RNA) where: Base-Base interactions energy: -557.429 where: short stacking energy: -220.185 Base-Backbone interact. energy: 1.006 local terms energy: -244.236166 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -948.785651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.785651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.785651 (E_RNA) where: Base-Base interactions energy: -551.913 where: short stacking energy: -208.246 Base-Backbone interact. energy: -0.086 local terms energy: -216.785695 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -917.412507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.412507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.612507 (E_RNA) where: Base-Base interactions energy: -510.528 where: short stacking energy: -198.964 Base-Backbone interact. energy: -0.507 local terms energy: -224.577499 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -907.548259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.548259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.348259 (E_RNA) where: Base-Base interactions energy: -492.175 where: short stacking energy: -190.080 Base-Backbone interact. energy: 0.266 local terms energy: -228.440016 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -880.414455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.414455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.014455 (E_RNA) where: Base-Base interactions energy: -487.550 where: short stacking energy: -184.742 Base-Backbone interact. energy: -1.292 local terms energy: -215.172382 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1176.486909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.486909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.686909 (E_RNA) where: Base-Base interactions energy: -685.190 where: short stacking energy: -291.217 Base-Backbone interact. energy: -0.857 local terms energy: -308.639171 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1104.995585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.995585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.795585 (E_RNA) where: Base-Base interactions energy: -645.313 where: short stacking energy: -273.356 Base-Backbone interact. energy: 3.154 local terms energy: -284.636119 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -74.145 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1091.744270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.744270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.144270 (E_RNA) where: Base-Base interactions energy: -624.632 where: short stacking energy: -253.063 Base-Backbone interact. energy: -1.479 local terms energy: -282.033943 where: bonds (distance) C4'-P energy: -56.405 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1022.487277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.487277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.087277 (E_RNA) where: Base-Base interactions energy: -575.641 where: short stacking energy: -234.896 Base-Backbone interact. energy: -0.425 local terms energy: -261.021372 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1009.886537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.886537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.086537 (E_RNA) where: Base-Base interactions energy: -564.340 where: short stacking energy: -220.566 Base-Backbone interact. energy: 2.657 local terms energy: -266.403562 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: -181.800 (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: 475 Temperature: 1.150000 Total energy: -1022.545924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.545924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.145924 (E_RNA) where: Base-Base interactions energy: -584.723 where: short stacking energy: -256.536 Base-Backbone interact. energy: 1.352 local terms energy: -253.775556 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -77.237 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -921.159779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.159779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.759779 (E_RNA) where: Base-Base interactions energy: -523.892 where: short stacking energy: -196.768 Base-Backbone interact. energy: 0.732 local terms energy: -212.599656 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -940.683823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.683823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.083823 (E_RNA) where: Base-Base interactions energy: -537.570 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.626 local terms energy: -218.887795 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -907.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.392399 (E_RNA) where: Base-Base interactions energy: -484.698 where: short stacking energy: -200.483 Base-Backbone interact. energy: -1.138 local terms energy: -238.556991 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -862.450012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.450012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.650012 (E_RNA) where: Base-Base interactions energy: -476.098 where: short stacking energy: -189.053 Base-Backbone interact. energy: 2.438 local terms energy: -206.989486 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1175.681674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.681674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.281674 (E_RNA) where: Base-Base interactions energy: -671.156 where: short stacking energy: -283.065 Base-Backbone interact. energy: -1.328 local terms energy: -317.796909 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -70.455 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -85.547 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1111.842828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.842828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.642828 (E_RNA) where: Base-Base interactions energy: -633.408 where: short stacking energy: -274.920 Base-Backbone interact. energy: 0.854 local terms energy: -301.088565 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -62.683 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: -178.200 (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: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1090.743178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.743178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.143178 (E_RNA) where: Base-Base interactions energy: -630.499 where: short stacking energy: -270.982 Base-Backbone interact. energy: -0.353 local terms energy: -276.291863 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -76.609 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1043.896669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.896669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.696669 (E_RNA) where: Base-Base interactions energy: -601.591 where: short stacking energy: -243.305 Base-Backbone interact. energy: 0.866 local terms energy: -255.971820 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1007.893794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.893794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.293794 (E_RNA) where: Base-Base interactions energy: -558.548 where: short stacking energy: -240.048 Base-Backbone interact. energy: 0.844 local terms energy: -266.590066 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -997.245067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.245067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.845067 (E_RNA) where: Base-Base interactions energy: -544.182 where: short stacking energy: -233.713 Base-Backbone interact. energy: -0.241 local terms energy: -267.422206 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -951.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.941500 (E_RNA) where: Base-Base interactions energy: -522.772 where: short stacking energy: -196.344 Base-Backbone interact. energy: -0.817 local terms energy: -242.352309 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -876.568409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.568409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.968409 (E_RNA) where: Base-Base interactions energy: -491.252 where: short stacking energy: -183.050 Base-Backbone interact. energy: -0.326 local terms energy: -201.390179 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -893.162781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.162781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.762781 (E_RNA) where: Base-Base interactions energy: -483.424 where: short stacking energy: -182.933 Base-Backbone interact. energy: -1.096 local terms energy: -223.242670 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -858.199174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.199174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.799174 (E_RNA) where: Base-Base interactions energy: -477.106 where: short stacking energy: -179.711 Base-Backbone interact. energy: -0.105 local terms energy: -204.587881 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1173.629827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.629827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.029827 (E_RNA) where: Base-Base interactions energy: -685.002 where: short stacking energy: -280.313 Base-Backbone interact. energy: -0.586 local terms energy: -304.441501 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1094.545112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.545112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.345112 (E_RNA) where: Base-Base interactions energy: -631.648 where: short stacking energy: -266.636 Base-Backbone interact. energy: -0.680 local terms energy: -275.017628 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1094.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.139153 (E_RNA) where: Base-Base interactions energy: -643.776 where: short stacking energy: -270.067 Base-Backbone interact. energy: -0.289 local terms energy: -274.073637 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -176.400 (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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1031.806128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.806128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.006128 (E_RNA) where: Base-Base interactions energy: -576.634 where: short stacking energy: -239.676 Base-Backbone interact. energy: -0.777 local terms energy: -272.594735 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1003.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.233200 (E_RNA) where: Base-Base interactions energy: -571.345 where: short stacking energy: -247.571 Base-Backbone interact. energy: -1.460 local terms energy: -245.428813 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -68.862 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -992.871707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.871707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.071707 (E_RNA) where: Base-Base interactions energy: -565.232 where: short stacking energy: -232.113 Base-Backbone interact. energy: 1.586 local terms energy: -247.426555 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -962.101218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.101218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.701218 (E_RNA) where: Base-Base interactions energy: -536.088 where: short stacking energy: -215.305 Base-Backbone interact. energy: 2.328 local terms energy: -242.941509 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -932.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.022026 (E_RNA) where: Base-Base interactions energy: -528.155 where: short stacking energy: -212.083 Base-Backbone interact. energy: -0.718 local terms energy: -222.148455 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -910.024597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.024597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.624597 (E_RNA) where: Base-Base interactions energy: -519.181 where: short stacking energy: -194.521 Base-Backbone interact. energy: 3.767 local terms energy: -209.210670 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -879.493371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.493371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.093371 (E_RNA) where: Base-Base interactions energy: -502.792 where: short stacking energy: -203.519 Base-Backbone interact. energy: 0.359 local terms energy: -200.660223 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1168.536567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.536567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.336567 (E_RNA) where: Base-Base interactions energy: -669.217 where: short stacking energy: -283.881 Base-Backbone interact. energy: -0.113 local terms energy: -312.006764 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -79.229 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1099.680264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.680264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.280264 (E_RNA) where: Base-Base interactions energy: -637.097 where: short stacking energy: -274.509 Base-Backbone interact. energy: 1.366 local terms energy: -278.549059 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1094.137941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.137941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.537941 (E_RNA) where: Base-Base interactions energy: -649.490 where: short stacking energy: -270.035 Base-Backbone interact. energy: -0.961 local terms energy: -269.087784 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -71.048 Dist. restrs. and SS energy: -174.600 (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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1053.855150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.855150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.255150 (E_RNA) where: Base-Base interactions energy: -588.566 where: short stacking energy: -247.189 Base-Backbone interact. energy: -0.069 local terms energy: -281.620854 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1018.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.282204 (E_RNA) where: Base-Base interactions energy: -569.711 where: short stacking energy: -223.119 Base-Backbone interact. energy: 2.463 local terms energy: -268.034488 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1046.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.430702 (E_RNA) where: Base-Base interactions energy: -600.700 where: short stacking energy: -233.105 Base-Backbone interact. energy: -1.582 local terms energy: -259.148624 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -969.493472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.493472 (E_RNA) where: Base-Base interactions energy: -550.560 where: short stacking energy: -216.421 Base-Backbone interact. energy: -1.231 local terms energy: -237.701703 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: -180.000 (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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -898.172578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.172578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.972578 (E_RNA) where: Base-Base interactions energy: -505.052 where: short stacking energy: -191.713 Base-Backbone interact. energy: -0.447 local terms energy: -214.473463 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: -178.200 (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: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -901.126299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.126299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.726299 (E_RNA) where: Base-Base interactions energy: -490.260 where: short stacking energy: -181.786 Base-Backbone interact. energy: -1.140 local terms energy: -224.326478 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: -185.400 (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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -889.860009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.860009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.660009 (E_RNA) where: Base-Base interactions energy: -487.012 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.063 local terms energy: -224.584713 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1170.077312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.077312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.277312 (E_RNA) where: Base-Base interactions energy: -676.826 where: short stacking energy: -269.754 Base-Backbone interact. energy: -0.406 local terms energy: -311.045791 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -79.385 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1117.266660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.266660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.866660 (E_RNA) where: Base-Base interactions energy: -637.728 where: short stacking energy: -255.846 Base-Backbone interact. energy: 1.552 local terms energy: -295.691215 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1093.973063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.973063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.973063 (E_RNA) where: Base-Base interactions energy: -651.747 where: short stacking energy: -259.724 Base-Backbone interact. energy: 1.029 local terms energy: -263.254326 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1056.714341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.114341 (E_RNA) where: Base-Base interactions energy: -593.967 where: short stacking energy: -250.376 Base-Backbone interact. energy: -0.774 local terms energy: -278.373107 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1011.176515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.176515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.776515 (E_RNA) where: Base-Base interactions energy: -567.251 where: short stacking energy: -234.859 Base-Backbone interact. energy: 1.014 local terms energy: -259.539322 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1015.197784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.197784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.597784 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -222.724 Base-Backbone interact. energy: 1.974 local terms energy: -269.915751 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -959.765215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.765215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.365215 (E_RNA) where: Base-Base interactions energy: -537.698 where: short stacking energy: -220.307 Base-Backbone interact. energy: -1.936 local terms energy: -234.731453 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -59.396 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -925.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.144096 (E_RNA) where: Base-Base interactions energy: -512.999 where: short stacking energy: -202.591 Base-Backbone interact. energy: -0.735 local terms energy: -237.410534 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -885.144218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.944218 (E_RNA) where: Base-Base interactions energy: -486.078 where: short stacking energy: -181.096 Base-Backbone interact. energy: -0.735 local terms energy: -211.131753 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -887.889660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.889660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.889660 (E_RNA) where: Base-Base interactions energy: -472.227 where: short stacking energy: -189.346 Base-Backbone interact. energy: 5.597 local terms energy: -241.259413 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1175.133619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.133619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.933619 (E_RNA) where: Base-Base interactions energy: -690.183 where: short stacking energy: -274.161 Base-Backbone interact. energy: -0.291 local terms energy: -297.459708 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1108.295748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.295748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.895748 (E_RNA) where: Base-Base interactions energy: -630.867 where: short stacking energy: -266.120 Base-Backbone interact. energy: 0.711 local terms energy: -292.739907 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1085.311009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.311009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.111009 (E_RNA) where: Base-Base interactions energy: -609.599 where: short stacking energy: -280.555 Base-Backbone interact. energy: -0.255 local terms energy: -297.256600 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1077.891500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.691500 (E_RNA) where: Base-Base interactions energy: -633.351 where: short stacking energy: -267.648 Base-Backbone interact. energy: -0.472 local terms energy: -265.868752 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: -178.200 (S_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: -1029.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.206244 (E_RNA) where: Base-Base interactions energy: -586.367 where: short stacking energy: -234.863 Base-Backbone interact. energy: 3.708 local terms energy: -263.547588 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1002.764818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.764818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.364818 (E_RNA) where: Base-Base interactions energy: -563.992 where: short stacking energy: -233.074 Base-Backbone interact. energy: -1.260 local terms energy: -252.112419 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -923.903461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.903461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.903461 (E_RNA) where: Base-Base interactions energy: -512.846 where: short stacking energy: -199.964 Base-Backbone interact. energy: -1.432 local terms energy: -229.624943 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -948.569887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.569887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.769887 (E_RNA) where: Base-Base interactions energy: -554.883 where: short stacking energy: -220.970 Base-Backbone interact. energy: -2.204 local terms energy: -209.682213 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -908.111973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.111973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.311973 (E_RNA) where: Base-Base interactions energy: -510.338 where: short stacking energy: -197.021 Base-Backbone interact. energy: -0.203 local terms energy: -215.770564 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -880.723762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.723762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.723762 (E_RNA) where: Base-Base interactions energy: -491.825 where: short stacking energy: -192.077 Base-Backbone interact. energy: 0.185 local terms energy: -209.083769 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1180.604247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.204247 (E_RNA) where: Base-Base interactions energy: -686.971 where: short stacking energy: -286.097 Base-Backbone interact. energy: -0.073 local terms energy: -308.160061 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: -185.400 (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: 481 Temperature: 0.950000 Total energy: -1096.993910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.993910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.593910 (E_RNA) where: Base-Base interactions energy: -627.008 where: short stacking energy: -272.775 Base-Backbone interact. energy: -1.613 local terms energy: -282.973478 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1084.870083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.870083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.070083 (E_RNA) where: Base-Base interactions energy: -618.816 where: short stacking energy: -263.499 Base-Backbone interact. energy: -0.762 local terms energy: -283.492203 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1089.892741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.892741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.492741 (E_RNA) where: Base-Base interactions energy: -640.448 where: short stacking energy: -257.050 Base-Backbone interact. energy: -0.462 local terms energy: -272.582575 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: -176.400 (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: 481 Temperature: 1.100000 Total energy: -1061.654607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.654607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.054607 (E_RNA) where: Base-Base interactions energy: -611.265 where: short stacking energy: -253.362 Base-Backbone interact. energy: 1.002 local terms energy: -267.791855 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1002.449155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.449155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.049155 (E_RNA) where: Base-Base interactions energy: -572.688 where: short stacking energy: -224.805 Base-Backbone interact. energy: -0.344 local terms energy: -244.016829 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -947.742741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.742741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.542741 (E_RNA) where: Base-Base interactions energy: -512.662 where: short stacking energy: -212.139 Base-Backbone interact. energy: -1.188 local terms energy: -255.692475 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -952.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.359951 (E_RNA) where: Base-Base interactions energy: -536.306 where: short stacking energy: -210.205 Base-Backbone interact. energy: 0.598 local terms energy: -234.652544 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -902.344789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.344789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.944789 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -193.393 Base-Backbone interact. energy: -0.404 local terms energy: -230.329050 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -887.209211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.209211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.409211 (E_RNA) where: Base-Base interactions energy: -490.300 where: short stacking energy: -183.236 Base-Backbone interact. energy: -0.962 local terms energy: -214.147031 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1179.854542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.854542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.454542 (E_RNA) where: Base-Base interactions energy: -677.192 where: short stacking energy: -276.888 Base-Backbone interact. energy: -2.044 local terms energy: -315.218740 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -80.157 Dist. restrs. and SS energy: -185.400 (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: 482 Temperature: 0.950000 Total energy: -1079.917891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.917891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.517891 (E_RNA) where: Base-Base interactions energy: -608.861 where: short stacking energy: -259.700 Base-Backbone interact. energy: -1.594 local terms energy: -284.062026 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1088.829492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.829492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.629492 (E_RNA) where: Base-Base interactions energy: -627.465 where: short stacking energy: -257.205 Base-Backbone interact. energy: -0.767 local terms energy: -282.398334 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: -178.200 (S_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: 482 Temperature: 1.050000 Total energy: -1040.907825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.907825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.707825 (E_RNA) where: Base-Base interactions energy: -579.566 where: short stacking energy: -245.005 Base-Backbone interact. energy: -0.492 local terms energy: -273.649918 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1010.300171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.300171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.100171 (E_RNA) where: Base-Base interactions energy: -563.528 where: short stacking energy: -233.183 Base-Backbone interact. energy: -1.262 local terms energy: -258.309783 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1020.709470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.709470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.909470 (E_RNA) where: Base-Base interactions energy: -573.437 where: short stacking energy: -236.022 Base-Backbone interact. energy: 0.873 local terms energy: -266.345333 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -958.441293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.441293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.041293 (E_RNA) where: Base-Base interactions energy: -528.528 where: short stacking energy: -210.591 Base-Backbone interact. energy: -1.387 local terms energy: -243.125616 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -924.215845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.215845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.415845 (E_RNA) where: Base-Base interactions energy: -517.894 where: short stacking energy: -196.297 Base-Backbone interact. energy: -0.278 local terms energy: -224.243816 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -893.436217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.436217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.836217 (E_RNA) where: Base-Base interactions energy: -489.456 where: short stacking energy: -196.718 Base-Backbone interact. energy: 2.507 local terms energy: -222.887646 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -885.704126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.704126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.904126 (E_RNA) where: Base-Base interactions energy: -506.738 where: short stacking energy: -197.329 Base-Backbone interact. energy: 0.714 local terms energy: -197.880411 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1182.858692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.858692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.458692 (E_RNA) where: Base-Base interactions energy: -683.973 where: short stacking energy: -273.283 Base-Backbone interact. energy: -0.668 local terms energy: -312.818041 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -69.991 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1109.279373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.279373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.479373 (E_RNA) where: Base-Base interactions energy: -631.921 where: short stacking energy: -254.331 Base-Backbone interact. energy: 1.231 local terms energy: -296.790170 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: -181.800 (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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1060.610148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.610148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.410148 (E_RNA) where: Base-Base interactions energy: -613.216 where: short stacking energy: -248.072 Base-Backbone interact. energy: 2.385 local terms energy: -262.579254 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: -187.200 (S_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: 483 Temperature: 1.050000 Total energy: -1050.515208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.515208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.915208 (E_RNA) where: Base-Base interactions energy: -596.131 where: short stacking energy: -257.987 Base-Backbone interact. energy: -0.697 local terms energy: -270.087810 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1007.483162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.483162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.883162 (E_RNA) where: Base-Base interactions energy: -576.052 where: short stacking energy: -234.375 Base-Backbone interact. energy: -0.502 local terms energy: -247.329428 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1015.395959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.395959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.995959 (E_RNA) where: Base-Base interactions energy: -568.602 where: short stacking energy: -240.973 Base-Backbone interact. energy: 1.067 local terms energy: -262.460751 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -72.664 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -980.160094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.160094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.360094 (E_RNA) where: Base-Base interactions energy: -558.272 where: short stacking energy: -216.543 Base-Backbone interact. energy: -1.481 local terms energy: -238.607347 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -952.080517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.080517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.080517 (E_RNA) where: Base-Base interactions energy: -521.623 where: short stacking energy: -206.362 Base-Backbone interact. energy: -0.181 local terms energy: -250.276226 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -923.050668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.050668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.050668 (E_RNA) where: Base-Base interactions energy: -532.547 where: short stacking energy: -196.400 Base-Backbone interact. energy: -0.853 local terms energy: -209.650425 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -864.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.479136 (E_RNA) where: Base-Base interactions energy: -461.607 where: short stacking energy: -177.894 Base-Backbone interact. energy: 0.587 local terms energy: -218.459516 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: -185.400 (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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1115.913997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.913997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.513997 (E_RNA) where: Base-Base interactions energy: -657.575 where: short stacking energy: -280.109 Base-Backbone interact. energy: -0.745 local terms energy: -281.193629 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1149.959064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.959064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.559064 (E_RNA) where: Base-Base interactions energy: -658.099 where: short stacking energy: -260.591 Base-Backbone interact. energy: 1.551 local terms energy: -308.011864 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1092.882092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.882092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.282092 (E_RNA) where: Base-Base interactions energy: -629.592 where: short stacking energy: -254.707 Base-Backbone interact. energy: -0.861 local terms energy: -278.828739 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1035.422749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.422749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.822749 (E_RNA) where: Base-Base interactions energy: -585.828 where: short stacking energy: -240.280 Base-Backbone interact. energy: -0.382 local terms energy: -265.612841 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1050.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.259001 (E_RNA) where: Base-Base interactions energy: -592.432 where: short stacking energy: -227.783 Base-Backbone interact. energy: -0.425 local terms energy: -272.401905 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1004.346405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.346405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.946405 (E_RNA) where: Base-Base interactions energy: -555.796 where: short stacking energy: -224.850 Base-Backbone interact. energy: -0.358 local terms energy: -262.792352 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1004.088696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.088696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.488696 (E_RNA) where: Base-Base interactions energy: -565.780 where: short stacking energy: -212.137 Base-Backbone interact. energy: 2.831 local terms energy: -257.539690 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -933.460548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.460548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.660548 (E_RNA) where: Base-Base interactions energy: -505.103 where: short stacking energy: -202.438 Base-Backbone interact. energy: -0.488 local terms energy: -246.069718 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -899.860492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.860492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.460492 (E_RNA) where: Base-Base interactions energy: -517.533 where: short stacking energy: -200.868 Base-Backbone interact. energy: -0.427 local terms energy: -196.500213 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: -185.400 (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: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -903.110229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.110229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.110229 (E_RNA) where: Base-Base interactions energy: -498.134 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.752 local terms energy: -224.224528 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1121.266011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.266011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.066011 (E_RNA) where: Base-Base interactions energy: -646.319 where: short stacking energy: -265.087 Base-Backbone interact. energy: -0.466 local terms energy: -296.281290 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: -178.200 (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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1147.953641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.953641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.353641 (E_RNA) where: Base-Base interactions energy: -683.723 where: short stacking energy: -285.660 Base-Backbone interact. energy: -0.780 local terms energy: -279.850176 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1093.486596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.486596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.086596 (E_RNA) where: Base-Base interactions energy: -634.049 where: short stacking energy: -248.134 Base-Backbone interact. energy: -0.486 local terms energy: -273.551781 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1092.485744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.485744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.285744 (E_RNA) where: Base-Base interactions energy: -616.740 where: short stacking energy: -246.209 Base-Backbone interact. energy: -0.095 local terms energy: -288.450078 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -65.382 Dist. restrs. and SS energy: -187.200 (S_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: 485 Temperature: 1.100000 Total energy: -1033.551226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.551226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.951226 (E_RNA) where: Base-Base interactions energy: -574.077 where: short stacking energy: -254.421 Base-Backbone interact. energy: 0.005 local terms energy: -275.878979 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -985.813485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.813485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.613485 (E_RNA) where: Base-Base interactions energy: -559.701 where: short stacking energy: -219.856 Base-Backbone interact. energy: -0.875 local terms energy: -238.037673 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -985.060812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.060812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.060812 (E_RNA) where: Base-Base interactions energy: -559.933 where: short stacking energy: -212.163 Base-Backbone interact. energy: -0.196 local terms energy: -244.931739 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -935.608766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.608766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.208766 (E_RNA) where: Base-Base interactions energy: -511.144 where: short stacking energy: -197.376 Base-Backbone interact. energy: -2.547 local terms energy: -236.518399 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -936.383638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.383638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.783638 (E_RNA) where: Base-Base interactions energy: -519.675 where: short stacking energy: -202.534 Base-Backbone interact. energy: 0.323 local terms energy: -233.432474 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -890.401654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.401654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.201654 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -183.247 Base-Backbone interact. energy: 1.585 local terms energy: -239.904411 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1113.694709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.694709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.694709 (E_RNA) where: Base-Base interactions energy: -640.731 where: short stacking energy: -265.366 Base-Backbone interact. energy: -0.583 local terms energy: -292.380572 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1145.888507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.888507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.688507 (E_RNA) where: Base-Base interactions energy: -666.196 where: short stacking energy: -276.804 Base-Backbone interact. energy: -0.524 local terms energy: -291.968988 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -187.200 (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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1089.426601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.426601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.026601 (E_RNA) where: Base-Base interactions energy: -632.573 where: short stacking energy: -256.966 Base-Backbone interact. energy: -1.247 local terms energy: -270.207038 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1075.251459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.251459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.651459 (E_RNA) where: Base-Base interactions energy: -614.536 where: short stacking energy: -253.955 Base-Backbone interact. energy: -0.355 local terms energy: -276.759930 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1021.420739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.420739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.620739 (E_RNA) where: Base-Base interactions energy: -586.393 where: short stacking energy: -244.182 Base-Backbone interact. energy: -2.120 local terms energy: -251.107929 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1019.139216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.139216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.139216 (E_RNA) where: Base-Base interactions energy: -573.184 where: short stacking energy: -235.751 Base-Backbone interact. energy: 1.083 local terms energy: -267.038373 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: -180.000 (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: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -978.180939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.180939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.980939 (E_RNA) where: Base-Base interactions energy: -549.519 where: short stacking energy: -225.339 Base-Backbone interact. energy: 0.346 local terms energy: -241.808391 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -64.332 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -924.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.621716 (E_RNA) where: Base-Base interactions energy: -512.755 where: short stacking energy: -186.198 Base-Backbone interact. energy: 0.608 local terms energy: -225.475545 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: -187.200 (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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -895.838150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.838150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.838150 (E_RNA) where: Base-Base interactions energy: -497.407 where: short stacking energy: -190.728 Base-Backbone interact. energy: -0.386 local terms energy: -218.045156 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -878.862447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.862447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.862447 (E_RNA) where: Base-Base interactions energy: -482.870 where: short stacking energy: -180.850 Base-Backbone interact. energy: -1.662 local terms energy: -214.330961 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1110.425411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.425411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.425411 (E_RNA) where: Base-Base interactions energy: -640.979 where: short stacking energy: -265.515 Base-Backbone interact. energy: -0.812 local terms energy: -288.634234 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1127.777406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.777406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.377406 (E_RNA) where: Base-Base interactions energy: -674.147 where: short stacking energy: -280.972 Base-Backbone interact. energy: -0.813 local terms energy: -267.417191 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -81.032 Dist. restrs. and SS energy: -185.400 (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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1107.114115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.114115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.914115 (E_RNA) where: Base-Base interactions energy: -641.774 where: short stacking energy: -256.748 Base-Backbone interact. energy: 0.218 local terms energy: -278.357926 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1043.169235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.169235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.369235 (E_RNA) where: Base-Base interactions energy: -605.075 where: short stacking energy: -250.604 Base-Backbone interact. energy: -1.865 local terms energy: -254.429417 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1063.239665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.239665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.239665 (E_RNA) where: Base-Base interactions energy: -608.955 where: short stacking energy: -251.155 Base-Backbone interact. energy: -0.263 local terms energy: -274.021987 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -991.652840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.652840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.452840 (E_RNA) where: Base-Base interactions energy: -544.894 where: short stacking energy: -219.234 Base-Backbone interact. energy: -0.215 local terms energy: -259.343838 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -962.628974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.628974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.228974 (E_RNA) where: Base-Base interactions energy: -554.032 where: short stacking energy: -203.392 Base-Backbone interact. energy: 1.103 local terms energy: -224.299950 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -928.290111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.290111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.890111 (E_RNA) where: Base-Base interactions energy: -523.822 where: short stacking energy: -210.926 Base-Backbone interact. energy: -0.154 local terms energy: -218.914221 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -919.183373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.183373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.383373 (E_RNA) where: Base-Base interactions energy: -504.375 where: short stacking energy: -194.255 Base-Backbone interact. energy: -1.190 local terms energy: -231.818814 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -862.421083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.421083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.821083 (E_RNA) where: Base-Base interactions energy: -483.537 where: short stacking energy: -186.865 Base-Backbone interact. energy: 6.589 local terms energy: -210.873145 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1159.572990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.572990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.172990 (E_RNA) where: Base-Base interactions energy: -663.852 where: short stacking energy: -271.935 Base-Backbone interact. energy: -0.835 local terms energy: -309.485593 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1102.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.347839 (E_RNA) where: Base-Base interactions energy: -634.250 where: short stacking energy: -265.421 Base-Backbone interact. energy: -1.645 local terms energy: -290.452508 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1103.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.994873 (E_RNA) where: Base-Base interactions energy: -640.436 where: short stacking energy: -257.617 Base-Backbone interact. energy: -1.065 local terms energy: -276.493752 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1047.821978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.821978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.821978 (E_RNA) where: Base-Base interactions energy: -615.019 where: short stacking energy: -250.355 Base-Backbone interact. energy: -3.725 local terms energy: -249.078021 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1059.423499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.423499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.623499 (E_RNA) where: Base-Base interactions energy: -587.723 where: short stacking energy: -248.462 Base-Backbone interact. energy: 4.307 local terms energy: -294.206637 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -82.629 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1006.775709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.775709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.575709 (E_RNA) where: Base-Base interactions energy: -555.996 where: short stacking energy: -224.009 Base-Backbone interact. energy: 0.025 local terms energy: -263.604782 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -187.200 (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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -964.753746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.753746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.153746 (E_RNA) where: Base-Base interactions energy: -545.568 where: short stacking energy: -217.009 Base-Backbone interact. energy: -1.805 local terms energy: -233.780163 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -924.297849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.297849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.497849 (E_RNA) where: Base-Base interactions energy: -505.690 where: short stacking energy: -208.356 Base-Backbone interact. energy: 1.357 local terms energy: -238.164627 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -897.885745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.885745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.485745 (E_RNA) where: Base-Base interactions energy: -492.778 where: short stacking energy: -183.297 Base-Backbone interact. energy: -0.146 local terms energy: -228.562094 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -867.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.521801 (E_RNA) where: Base-Base interactions energy: -490.243 where: short stacking energy: -190.372 Base-Backbone interact. energy: -0.865 local terms energy: -192.413551 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1172.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.003522 (E_RNA) where: Base-Base interactions energy: -680.692 where: short stacking energy: -275.081 Base-Backbone interact. energy: -1.520 local terms energy: -304.791890 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1101.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.149451 (E_RNA) where: Base-Base interactions energy: -634.257 where: short stacking energy: -259.132 Base-Backbone interact. energy: 0.914 local terms energy: -287.806539 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: -180.000 (S_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: 489 Temperature: 1.000000 Total energy: -1080.074609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.074609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.474609 (E_RNA) where: Base-Base interactions energy: -619.912 where: short stacking energy: -250.719 Base-Backbone interact. energy: -0.924 local terms energy: -275.637643 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: -183.600 (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: 489 Temperature: 1.050000 Total energy: -1058.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.327931 (E_RNA) where: Base-Base interactions energy: -585.533 where: short stacking energy: -258.275 Base-Backbone interact. energy: -0.505 local terms energy: -285.289721 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -72.898 Dist. restrs. and SS energy: -187.200 (S_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: 489 Temperature: 1.100000 Total energy: -1035.011919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.011919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.811919 (E_RNA) where: Base-Base interactions energy: -592.077 where: short stacking energy: -224.165 Base-Backbone interact. energy: 1.988 local terms energy: -257.723370 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -980.359487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.359487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.759487 (E_RNA) where: Base-Base interactions energy: -541.062 where: short stacking energy: -221.016 Base-Backbone interact. energy: -0.585 local terms energy: -255.112370 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: -183.600 (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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -987.306008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.306008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.506008 (E_RNA) where: Base-Base interactions energy: -552.680 where: short stacking energy: -225.318 Base-Backbone interact. energy: -0.686 local terms energy: -252.139859 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -896.229453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.229453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.429453 (E_RNA) where: Base-Base interactions energy: -494.764 where: short stacking energy: -193.366 Base-Backbone interact. energy: -1.241 local terms energy: -218.424569 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -901.708956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.708956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.108956 (E_RNA) where: Base-Base interactions energy: -507.579 where: short stacking energy: -200.860 Base-Backbone interact. energy: 0.554 local terms energy: -211.084004 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -848.972336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.972336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.172336 (E_RNA) where: Base-Base interactions energy: -467.426 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.720 local terms energy: -199.026587 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1167.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.838931 (E_RNA) where: Base-Base interactions energy: -680.998 where: short stacking energy: -279.227 Base-Backbone interact. energy: 0.940 local terms energy: -303.780665 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1116.124026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.124026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.724026 (E_RNA) where: Base-Base interactions energy: -645.428 where: short stacking energy: -252.985 Base-Backbone interact. energy: -0.387 local terms energy: -293.909076 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: -176.400 (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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1081.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.187719 (E_RNA) where: Base-Base interactions energy: -617.457 where: short stacking energy: -246.270 Base-Backbone interact. energy: -1.085 local terms energy: -277.646254 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1081.899970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.899970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.299970 (E_RNA) where: Base-Base interactions energy: -604.845 where: short stacking energy: -268.875 Base-Backbone interact. energy: 1.822 local terms energy: -295.276648 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1002.633828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.633828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.233828 (E_RNA) where: Base-Base interactions energy: -562.436 where: short stacking energy: -230.318 Base-Backbone interact. energy: -1.252 local terms energy: -253.545139 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1000.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.911479 (E_RNA) where: Base-Base interactions energy: -567.000 where: short stacking energy: -223.826 Base-Backbone interact. energy: -0.073 local terms energy: -247.838495 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -917.931428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.931428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.531428 (E_RNA) where: Base-Base interactions energy: -494.834 where: short stacking energy: -189.723 Base-Backbone interact. energy: 1.927 local terms energy: -239.624807 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -955.478014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.478014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.478014 (E_RNA) where: Base-Base interactions energy: -543.989 where: short stacking energy: -224.127 Base-Backbone interact. energy: 4.503 local terms energy: -235.991889 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -898.077888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.077888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.077888 (E_RNA) where: Base-Base interactions energy: -490.890 where: short stacking energy: -178.265 Base-Backbone interact. energy: -2.026 local terms energy: -225.162245 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -865.415080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.415080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.815080 (E_RNA) where: Base-Base interactions energy: -472.252 where: short stacking energy: -182.893 Base-Backbone interact. energy: 3.511 local terms energy: -213.074477 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1167.297814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.297814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.097814 (E_RNA) where: Base-Base interactions energy: -672.438 where: short stacking energy: -275.376 Base-Backbone interact. energy: -0.035 local terms energy: -307.625444 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -79.674 Dist. restrs. and SS energy: -187.200 (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: 491 Temperature: 0.950000 Total energy: -1102.294445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.294445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.294445 (E_RNA) where: Base-Base interactions energy: -626.675 where: short stacking energy: -271.145 Base-Backbone interact. energy: 0.204 local terms energy: -295.823598 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: -180.000 (S_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: 491 Temperature: 1.000000 Total energy: -1075.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.716352 (E_RNA) where: Base-Base interactions energy: -622.263 where: short stacking energy: -240.397 Base-Backbone interact. energy: -1.231 local terms energy: -268.222627 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: -183.600 (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: 491 Temperature: 1.050000 Total energy: -1073.307952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.307952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.707952 (E_RNA) where: Base-Base interactions energy: -613.775 where: short stacking energy: -255.459 Base-Backbone interact. energy: 0.482 local terms energy: -276.415820 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1029.944577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.944577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.744577 (E_RNA) where: Base-Base interactions energy: -586.084 where: short stacking energy: -235.198 Base-Backbone interact. energy: 1.234 local terms energy: -257.893975 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -967.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.540139 (E_RNA) where: Base-Base interactions energy: -545.331 where: short stacking energy: -208.783 Base-Backbone interact. energy: -1.037 local terms energy: -236.171695 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -969.381837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.381837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.781837 (E_RNA) where: Base-Base interactions energy: -526.770 where: short stacking energy: -213.183 Base-Backbone interact. energy: -1.468 local terms energy: -257.543414 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -934.051012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.051012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.251012 (E_RNA) where: Base-Base interactions energy: -524.173 where: short stacking energy: -204.279 Base-Backbone interact. energy: 2.574 local terms energy: -230.651907 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -946.224255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.224255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.624255 (E_RNA) where: Base-Base interactions energy: -539.162 where: short stacking energy: -217.033 Base-Backbone interact. energy: -0.185 local terms energy: -223.277290 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -883.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.438711 (E_RNA) where: Base-Base interactions energy: -505.788 where: short stacking energy: -200.464 Base-Backbone interact. energy: 0.383 local terms energy: -202.034403 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1127.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.184684 (E_RNA) where: Base-Base interactions energy: -648.011 where: short stacking energy: -262.917 Base-Backbone interact. energy: -1.003 local terms energy: -302.170183 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: -176.400 (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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1161.260404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.660404 (E_RNA) where: Base-Base interactions energy: -669.067 where: short stacking energy: -278.561 Base-Backbone interact. energy: -0.807 local terms energy: -307.786676 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1113.630369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.630369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.430369 (E_RNA) where: Base-Base interactions energy: -648.267 where: short stacking energy: -264.677 Base-Backbone interact. energy: -1.068 local terms energy: -277.095689 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -187.200 (S_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: 492 Temperature: 1.050000 Total energy: -1056.000710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.000710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.400710 (E_RNA) where: Base-Base interactions energy: -595.664 where: short stacking energy: -245.145 Base-Backbone interact. energy: -0.757 local terms energy: -275.979610 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1018.225327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.225327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.625327 (E_RNA) where: Base-Base interactions energy: -588.260 where: short stacking energy: -243.595 Base-Backbone interact. energy: -0.035 local terms energy: -246.329913 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -993.428424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.428424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.828424 (E_RNA) where: Base-Base interactions energy: -535.670 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.521 local terms energy: -273.637513 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -954.395888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.395888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.795888 (E_RNA) where: Base-Base interactions energy: -518.800 where: short stacking energy: -205.646 Base-Backbone interact. energy: -1.952 local terms energy: -250.043852 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -927.507101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.507101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.107101 (E_RNA) where: Base-Base interactions energy: -513.011 where: short stacking energy: -204.067 Base-Backbone interact. energy: -1.108 local terms energy: -227.988278 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: -185.400 (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: 492 Temperature: 1.300000 Total energy: -913.975327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.975327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.775327 (E_RNA) where: Base-Base interactions energy: -507.791 where: short stacking energy: -204.673 Base-Backbone interact. energy: 3.049 local terms energy: -222.033320 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -909.039497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.639497 (E_RNA) where: Base-Base interactions energy: -520.858 where: short stacking energy: -196.280 Base-Backbone interact. energy: -1.328 local terms energy: -210.452950 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: -176.400 (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: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1134.021710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.021710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.421710 (E_RNA) where: Base-Base interactions energy: -652.168 where: short stacking energy: -274.398 Base-Backbone interact. energy: -0.647 local terms energy: -306.606659 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -84.473 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1119.779413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.779413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.579413 (E_RNA) where: Base-Base interactions energy: -651.071 where: short stacking energy: -268.984 Base-Backbone interact. energy: -0.511 local terms energy: -280.997768 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1126.781380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.581380 (E_RNA) where: Base-Base interactions energy: -649.237 where: short stacking energy: -257.681 Base-Backbone interact. energy: -1.139 local terms energy: -289.205668 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: -187.200 (S_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: 493 Temperature: 1.050000 Total energy: -1049.861012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.861012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.661012 (E_RNA) where: Base-Base interactions energy: -594.708 where: short stacking energy: -246.786 Base-Backbone interact. energy: -0.259 local terms energy: -267.694141 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -73.081 Dist. restrs. and SS energy: -187.200 (S_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: 493 Temperature: 1.100000 Total energy: -1024.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.534847 (E_RNA) where: Base-Base interactions energy: -583.051 where: short stacking energy: -237.806 Base-Backbone interact. energy: 4.312 local terms energy: -260.796338 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -967.102516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.102516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.702516 (E_RNA) where: Base-Base interactions energy: -549.665 where: short stacking energy: -228.731 Base-Backbone interact. energy: -1.225 local terms energy: -230.812434 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -955.405656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.405656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.205656 (E_RNA) where: Base-Base interactions energy: -547.279 where: short stacking energy: -205.808 Base-Backbone interact. energy: 2.716 local terms energy: -232.642686 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -924.805857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.805857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.605857 (E_RNA) where: Base-Base interactions energy: -513.946 where: short stacking energy: -197.096 Base-Backbone interact. energy: 3.910 local terms energy: -236.569740 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: -178.200 (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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -898.716453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.716453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.316453 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -201.265 Base-Backbone interact. energy: 0.411 local terms energy: -219.583721 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: -185.400 (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: 493 Temperature: 1.350000 Total energy: -891.505299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.505299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.905299 (E_RNA) where: Base-Base interactions energy: -511.119 where: short stacking energy: -190.065 Base-Backbone interact. energy: 2.600 local terms energy: -199.386064 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1178.415771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.415771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.215771 (E_RNA) where: Base-Base interactions energy: -701.801 where: short stacking energy: -288.206 Base-Backbone interact. energy: -0.061 local terms energy: -289.353374 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: -187.200 (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: 494 Temperature: 0.950000 Total energy: -1107.978208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.978208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.178208 (E_RNA) where: Base-Base interactions energy: -652.933 where: short stacking energy: -278.267 Base-Backbone interact. energy: -0.424 local terms energy: -272.821212 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: -181.800 (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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1128.574770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.574770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.174770 (E_RNA) where: Base-Base interactions energy: -647.989 where: short stacking energy: -274.246 Base-Backbone interact. energy: -1.947 local terms energy: -293.239462 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -76.516 Dist. restrs. and SS energy: -185.400 (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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1057.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.290478 (E_RNA) where: Base-Base interactions energy: -588.709 where: short stacking energy: -243.513 Base-Backbone interact. energy: -0.970 local terms energy: -280.612309 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: -187.200 (S_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: 494 Temperature: 1.100000 Total energy: -1020.417893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.417893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.017893 (E_RNA) where: Base-Base interactions energy: -578.667 where: short stacking energy: -230.483 Base-Backbone interact. energy: 0.061 local terms energy: -256.411728 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: -185.400 (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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -983.128152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.128152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.928152 (E_RNA) where: Base-Base interactions energy: -552.479 where: short stacking energy: -218.717 Base-Backbone interact. energy: -1.457 local terms energy: -241.991626 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -935.996171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.996171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.396171 (E_RNA) where: Base-Base interactions energy: -532.455 where: short stacking energy: -213.157 Base-Backbone interact. energy: -0.939 local terms energy: -219.002012 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -961.964306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.964306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.564306 (E_RNA) where: Base-Base interactions energy: -530.969 where: short stacking energy: -213.935 Base-Backbone interact. energy: -0.307 local terms energy: -245.288595 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: -185.400 (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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -879.718187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.718187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.118187 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -186.179 Base-Backbone interact. energy: -0.842 local terms energy: -215.489586 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: -183.600 (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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -893.550861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.550861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.950861 (E_RNA) where: Base-Base interactions energy: -470.356 where: short stacking energy: -174.005 Base-Backbone interact. energy: 1.959 local terms energy: -241.553020 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1162.718594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.718594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.518594 (E_RNA) where: Base-Base interactions energy: -690.133 where: short stacking energy: -278.591 Base-Backbone interact. energy: -0.541 local terms energy: -284.845109 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: -187.200 (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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1152.540984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.540984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.740984 (E_RNA) where: Base-Base interactions energy: -664.787 where: short stacking energy: -281.811 Base-Backbone interact. energy: -0.649 local terms energy: -305.304776 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -82.751 Dist. restrs. and SS energy: -181.800 (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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1088.813542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.813542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.613542 (E_RNA) where: Base-Base interactions energy: -633.306 where: short stacking energy: -265.923 Base-Backbone interact. energy: 0.011 local terms energy: -277.318231 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: -178.200 (S_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: 495 Temperature: 1.050000 Total energy: -1046.704850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.704850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.304850 (E_RNA) where: Base-Base interactions energy: -591.525 where: short stacking energy: -250.595 Base-Backbone interact. energy: -2.019 local terms energy: -267.760190 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: -185.400 (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: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1030.186369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.186369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.586369 (E_RNA) where: Base-Base interactions energy: -574.862 where: short stacking energy: -222.869 Base-Backbone interact. energy: -0.775 local terms energy: -270.950106 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: -183.600 (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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -978.770873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.770873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.970873 (E_RNA) where: Base-Base interactions energy: -553.522 where: short stacking energy: -231.131 Base-Backbone interact. energy: 0.718 local terms energy: -244.166859 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -957.475314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.475314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.475314 (E_RNA) where: Base-Base interactions energy: -532.055 where: short stacking energy: -218.314 Base-Backbone interact. energy: -2.260 local terms energy: -243.160360 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: -180.000 (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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -955.293389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.293389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.693389 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -202.310 Base-Backbone interact. energy: -1.618 local terms energy: -254.132749 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -42.923 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -854.845460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.845460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.445460 (E_RNA) where: Base-Base interactions energy: -464.993 where: short stacking energy: -189.543 Base-Backbone interact. energy: 4.241 local terms energy: -217.693353 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -176.400 (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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -885.221743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.221743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.221743 (E_RNA) where: Base-Base interactions energy: -474.774 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.986 local terms energy: -229.461003 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1162.780648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.780648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.780648 (E_RNA) where: Base-Base interactions energy: -672.689 where: short stacking energy: -287.229 Base-Backbone interact. energy: -1.382 local terms energy: -308.710051 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -64.973 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -83.837 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1152.489917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.489917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.289917 (E_RNA) where: Base-Base interactions energy: -670.975 where: short stacking energy: -267.265 Base-Backbone interact. energy: -0.194 local terms energy: -294.121124 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1099.752108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.752108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.352108 (E_RNA) where: Base-Base interactions energy: -640.421 where: short stacking energy: -272.190 Base-Backbone interact. energy: -0.704 local terms energy: -282.227293 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: -176.400 (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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1056.274195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.274195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.674195 (E_RNA) where: Base-Base interactions energy: -596.316 where: short stacking energy: -255.778 Base-Backbone interact. energy: -0.905 local terms energy: -275.453857 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -997.397070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.397070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.797070 (E_RNA) where: Base-Base interactions energy: -561.059 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.332 local terms energy: -252.406040 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: -183.600 (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: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -992.637299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.637299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.037299 (E_RNA) where: Base-Base interactions energy: -566.454 where: short stacking energy: -232.948 Base-Backbone interact. energy: 2.539 local terms energy: -245.121707 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: -183.600 (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: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -931.489551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.489551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.689551 (E_RNA) where: Base-Base interactions energy: -513.266 where: short stacking energy: -191.986 Base-Backbone interact. energy: 2.607 local terms energy: -239.030914 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -939.571212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.571212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.971212 (E_RNA) where: Base-Base interactions energy: -513.496 where: short stacking energy: -210.884 Base-Backbone interact. energy: -2.032 local terms energy: -240.443619 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -893.356521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.356521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.556521 (E_RNA) where: Base-Base interactions energy: -497.302 where: short stacking energy: -202.401 Base-Backbone interact. energy: -1.113 local terms energy: -213.142054 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -877.896530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.896530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.296530 (E_RNA) where: Base-Base interactions energy: -475.661 where: short stacking energy: -175.435 Base-Backbone interact. energy: 0.269 local terms energy: -218.904565 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1147.216982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.216982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.816982 (E_RNA) where: Base-Base interactions energy: -652.214 where: short stacking energy: -274.302 Base-Backbone interact. energy: -0.937 local terms energy: -308.666179 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -60.631 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: -185.400 (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: 497 Temperature: 0.950000 Total energy: -1138.160539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.160539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.760539 (E_RNA) where: Base-Base interactions energy: -661.718 where: short stacking energy: -273.341 Base-Backbone interact. energy: -0.163 local terms energy: -290.880097 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -77.480 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1098.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.503749 (E_RNA) where: Base-Base interactions energy: -641.486 where: short stacking energy: -256.879 Base-Backbone interact. energy: 0.529 local terms energy: -281.546593 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: -176.400 (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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1007.063002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.063002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.463002 (E_RNA) where: Base-Base interactions energy: -563.057 where: short stacking energy: -219.351 Base-Backbone interact. energy: -0.168 local terms energy: -260.238122 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1027.419892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.419892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.619892 (E_RNA) where: Base-Base interactions energy: -568.594 where: short stacking energy: -244.066 Base-Backbone interact. energy: -1.057 local terms energy: -275.968995 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -64.914 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -73.543 Dist. restrs. and SS energy: -181.800 (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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1011.936946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.936946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.136946 (E_RNA) where: Base-Base interactions energy: -577.951 where: short stacking energy: -238.228 Base-Backbone interact. energy: 1.627 local terms energy: -253.813097 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -955.761999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.761999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.361999 (E_RNA) where: Base-Base interactions energy: -519.194 where: short stacking energy: -190.922 Base-Backbone interact. energy: 1.353 local terms energy: -252.521206 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -923.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.779666 (E_RNA) where: Base-Base interactions energy: -520.135 where: short stacking energy: -202.442 Base-Backbone interact. energy: -0.488 local terms energy: -221.156686 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -936.665169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.665169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.865169 (E_RNA) where: Base-Base interactions energy: -522.682 where: short stacking energy: -203.426 Base-Backbone interact. energy: -0.164 local terms energy: -232.018952 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -878.684283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.684283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.084283 (E_RNA) where: Base-Base interactions energy: -478.316 where: short stacking energy: -173.577 Base-Backbone interact. energy: 1.198 local terms energy: -217.966336 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_zz3-7ca258eb_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1162.107927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.107927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.907927 (E_RNA) where: Base-Base interactions energy: -667.869 where: short stacking energy: -266.247 Base-Backbone interact. energy: -2.016 local terms energy: -305.022676 where: bonds (distance) C4'-P energy: -60.158 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1128.490687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.490687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.290687 (E_RNA) where: Base-Base interactions energy: -651.733 where: short stacking energy: -256.360 Base-Backbone interact. energy: -1.150 local terms energy: -288.408527 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: -187.200 (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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1094.758523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.758523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.758523 (E_RNA) where: Base-Base interactions energy: -636.704 where: short stacking energy: -268.908 Base-Backbone interact. energy: -2.117 local terms energy: -275.938012 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: -180.000 (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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1044.914134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.914134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.714134 (E_RNA) where: Base-Base interactions energy: -573.573 where: short stacking energy: -238.039 Base-Backbone interact. energy: 0.866 local terms energy: -285.006724 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: -187.200 (S_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: 498 Temperature: 1.100000 Total energy: -1037.897417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.897417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.297417 (E_RNA) where: Base-Base interactions energy: -592.203 where: short stacking energy: -230.342 Base-Backbone interact. energy: -0.375 local terms energy: -261.719188 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: -183.600 (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: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1003.139289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.139289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.339289 (E_RNA) where: Base-Base interactions energy: -555.346 where: short stacking energy: -233.568 Base-Backbone interact. energy: -1.508 local terms energy: -264.485076 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -965.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.372512 (E_RNA) where: Base-Base interactions energy: -542.980 where: short stacking energy: -223.034 Base-Backbone interact. energy: -0.420 local terms energy: -236.972326 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -943.705411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.705411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.305411 (E_RNA) where: Base-Base interactions energy: -534.482 where: short stacking energy: -209.239 Base-Backbone interact. energy: -1.304 local terms energy: -222.519309 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: -185.400 (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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -917.775359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.775359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.775359 (E_RNA) where: Base-Base interactions energy: -501.224 where: short stacking energy: -205.530 Base-Backbone interact. energy: -0.196 local terms energy: -236.355263 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -878.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.569001 (E_RNA) where: Base-Base interactions energy: -497.780 where: short stacking energy: -191.130 Base-Backbone interact. energy: 1.182 local terms energy: -194.971731 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)